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158478-76-3 molecular structure
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2-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}acetic acid

ChemBase ID: 139144
Molecular Formular: C13H23N3O6
Molecular Mass: 317.33822
Monoisotopic Mass: 317.15868547
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC(=NCC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(=NCC(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H23N3O6/c1-12(2,3)21-10(19)15-9(14-7-8(17)18)16-11(20)22-13(4,5)6/h7H2,1-6H3,(H,17,18)(H2,14,15,16,19,20)
InChIKey:
ZJYJFQDYIMDGDG-UHFFFAOYSA-N

Cite this record

CBID:139144 http://www.chembase.cn/molecule-139144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}acetic acid
IUPAC Traditional name
({bis[(tert-butoxycarbonyl)amino]methylidene}amino)acetic acid
Synonyms
N-(N,N′-Di-Boc-guanyl)glycine
1,3-Di-Boc-2-(carboxymethyl)guanidine
N-(N,N′-二-Boc-脒基)甘氨酸
1,3-二-Boc-2-(羧基甲基)胍
CAS Number
158478-76-3
MDL Number
MFCD06201018
PubChem SID
162233392
24888244
PubChem CID
16218588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
84656 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9661503  H Acceptors
H Donor LogD (pH = 5.5) 0.12954445 
LogD (pH = 7.4) -1.5078511  Log P 1.6742052 
Molar Refractivity 76.1712 cm3 Polarizability 29.920837 Å3
Polar Surface Area 126.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Purity
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C13H23N3O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 84656 external link
Other Notes
Guanidinylation reagent1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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