benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate

C21H22N4O4 — CID 90704407

IUPACbenzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
SMILESC[C@@H](C(=O)C=[N+]=[N-])N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H22N4O4/c1-15(19(26)13-24-23)25(21(28)29-14-17-10-6-3-7-11-17)20(27)18(22)12-16-8-4-2-5-9-16/h2-11,13,15,18H,12,14,22H2,1H3/t15-,18-/m0/s1
InChIKeyCJBZQMVRSGJWBA-YJBOKZPZSA-N
MW394.43 g/mol
LogP1.98
Rot. Bonds8

About benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate (PubChem CID 90704407) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
PubChem CID90704407
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namebenzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
SMILESC[C@@H](C(=O)C=[N+]=[N-])N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C21H22N4O4/c1-15(19(26)13-24-23)25(21(28)29-14-17-10-6-3-7-11-17)20(27)18(22)12-16-8-4-2-5-9-16/h2-11,13,15,18H,12,14,22H2,1H3/t15-,18-/m0/s1
InChIKeyCJBZQMVRSGJWBA-YJBOKZPZSA-N
XLogP1.98
TPSA126.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
2-[[(2S)-2-amino-3-phenylpropanoyl]-phenylmethoxycarbonylamino]acetic acid
CID 70053043
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
CID 102020012
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
(3S)-1-diazo-3-hydroxy-4-phenylbutan-2-one
CID 102513589
benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 32952649
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate (CID 90704407) is benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate is C[C@@H](C(=O)C=[N+]=[N-])N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate?
The InChIKey is CJBZQMVRSGJWBA-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(19(26)13-24-23)25(21(28)29-14-17-10-6-3-7-11-17)20(27)18(22)12-16-8-4-2-5-9-16/h2-11,13,15,18H,12,14,22H2,1H3/t15-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate has a molecular weight of 394.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90704407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).