benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C21H22N4O4 — CID 135564956

IUPACbenzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1
InChIKeyQMPATRQNERZOMF-YJBOKZPZSA-N
MW394.43 g/mol
LogP1.90
Rot. Bonds9

About benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 135564956) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID135564956
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namebenzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1
InChIKeyQMPATRQNERZOMF-YJBOKZPZSA-N
XLogP1.90
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 135564956) is benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-].
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QMPATRQNERZOMF-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 394.43 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,4E)-4-diazo-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 135564956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).