(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid

C14H17N3O4 — CID 104899074

IUPAC(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
SMILESO=C1CN(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCN1
InChIInChI=1S/C14H17N3O4/c18-11-9-17(8-4-7-15-11)14(21)16-12(13(19)20)10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,15,18)(H,16,21)(H,19,20)/t12-/m0/s1
InChIKeyAUFAZAREZMULTM-LBPRGKRZSA-N
MW291.31 g/mol
LogP0.34
Rot. Bonds3

About (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid

(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid (PubChem CID 104899074) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
PubChem CID104899074
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
SMILESO=C1CN(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCN1
InChIInChI=1S/C14H17N3O4/c18-11-9-17(8-4-7-15-11)14(21)16-12(13(19)20)10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,15,18)(H,16,21)(H,19,20)/t12-/m0/s1
InChIKeyAUFAZAREZMULTM-LBPRGKRZSA-N
XLogP0.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
CID 104898970
(2R)-4-hydroxy-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 107828142
2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
CID 62968862
(2R)-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 106315869
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066
(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363653
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
2-[[2-oxo-3-(piperidine-1-carbonyl)imidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453115
3-oxo-N-[(1S)-1-pyridin-3-ylpentyl]-1,4-diazepane-1-carboxamide
CID 125448228
(2R)-5-methoxy-5-oxo-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107828143
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107031205
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 102962888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid (CID 104899074) is (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid is O=C1CN(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCN1.
What is the InChIKey of (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is AUFAZAREZMULTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-11-9-17(8-4-7-15-11)14(21)16-12(13(19)20)10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,15,18)(H,16,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 104899074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).