[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate

C18H15N3O4 — CID 101377592

IUPAC[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4/c19-20-12-16(22)15(11-13-7-3-1-4-8-13)21-18(24)25-17(23)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,21,24)/t15-/m0/s1
InChIKeyPDQRULYXSARSCW-HNNXBMFYSA-N
MW337.34 g/mol
LogP2.03
Rot. Bonds6

About [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate

[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate (PubChem CID 101377592) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate.

Molecular Properties

Compound Name[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
PubChem CID101377592
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
SMILES[N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4/c19-20-12-16(22)15(11-13-7-3-1-4-8-13)21-18(24)25-17(23)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,21,24)/t15-/m0/s1
InChIKeyPDQRULYXSARSCW-HNNXBMFYSA-N
XLogP2.03
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 32952649
2-amino-N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]acetamide
CID 101201806
(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
CID 86589631
(3S)-1-diazo-3-hydroxy-4-phenylbutan-2-one
CID 102513589
benzyl N-[(2R)-1-[[(2S)-5-diazo-3,4-dioxo-1-phenylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137068048
(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
5-diazo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;N,N-diethylethanamine
CID 173253616
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
2-amino-N-[(2S)-4-diazo-1-(4-iodophenyl)-3-oxobutan-2-yl]acetamide
CID 102323332
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
CID 177428679
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate?
The IUPAC name of [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate (CID 101377592) is [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate.
What is the SMILES notation for [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate?
The canonical SMILES for [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate is [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate?
The InChIKey is PDQRULYXSARSCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N3O4/c19-20-12-16(22)15(11-13-7-3-1-4-8-13)21-18(24)25-17(23)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,21,24)/t15-/m0/s1.
What are the key properties of [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate?
[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate has a molecular weight of 337.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate is sourced from PubChem (CID 101377592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).