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109183-72-4 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclopentylacetic acid; N-cyclohexylcyclohexanamine

ChemBase ID: 38558
Molecular Formular: C24H44N2O4
Molecular Mass: 424.61716
Monoisotopic Mass: 424.3301079
SMILES and InChIs

SMILES:
[C@H](C1CCCC1)(C(=O)O)NC(=O)OC(C)(C)C.N(C1CCCCC1)C1CCCCC1
Canonical SMILES:
C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@@H](C1CCCC1)C(=O)O
InChI:
InChI=1S/C12H21NO4.C12H23N/c1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);11-13H,1-10H2/t9-;/m0./s1
InChIKey:
MCIPNICZJUEQHT-FVGYRXGTSA-N

Cite this record

CBID:38558 http://www.chembase.cn/molecule-38558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclopentylacetic acid; N-cyclohexylcyclohexanamine
IUPAC Traditional name
(S)-[(tert-butoxycarbonyl)amino](cyclopentyl)acetic acid; dicha
Synonyms
Boc-cyclopentyl-Gly-OH . DCHA
CAS Number
109183-72-4
MDL Number
MFCD05663437
PubChem SID
161001865
PubChem CID
46737275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46737275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.110072  H Acceptors
H Donor LogD (pH = 5.5) 0.822159 
LogD (pH = 7.4) -0.86628777  Log P 2.2262926 
Molar Refractivity 61.7657 cm3 Polarizability 24.582556 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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