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66967-01-9 molecular structure
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(3R,4S)-4-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-6-methylheptanoic acid

ChemBase ID: 153657
Molecular Formular: C13H25NO5
Molecular Mass: 275.3413
Monoisotopic Mass: 275.17327291
SMILES and InChIs

SMILES:
CC(C)C[C@@H]([C@@H](CC(=O)O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O[C@@H]([C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC(=O)O
InChI:
InChI=1S/C13H25NO5/c1-8(2)6-9(10(15)7-11(16)17)14-12(18)19-13(3,4)5/h8-10,15H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t9-,10+/m0/s1
InChIKey:
KJIQRHBVNGRPCO-VHSXEESVSA-N

Cite this record

CBID:153657 http://www.chembase.cn/molecule-153657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-4-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-6-methylheptanoic acid
IUPAC Traditional name
(3R,4S)-4-[(tert-butoxycarbonyl)amino]-3-hydroxy-6-methylheptanoic acid
Synonyms
(3R,4S)-4-(Boc-amino)-3-hydroxy-6-methylheptanoic acid
Boc-Sta(3R,4S)-OH
CAS Number
66967-01-9
MDL Number
MFCD00063179
Beilstein Number
3613624
PubChem SID
162247796
PubChem CID
7269328

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15396 external link Add to cart Please log in.
Data Source Data ID
PubChem 7269328 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.589537  H Acceptors
H Donor LogD (pH = 5.5) 0.6622254 
LogD (pH = 7.4) -1.1132438  Log P 1.6219848 
Molar Refractivity 69.6307 cm3 Polarizability 27.790068 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-139 °C expand Show data source
Optical Rotation
[α]20/D -26±2°, c = 0.5% in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (sum of enantiomers, HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H25NO5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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