2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid

C18H17N3O4 — CID 94847399

IUPAC2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESC[C@H](NC(=O)C(=O)N/N=C\c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H17N3O4/c1-12(13-7-3-2-4-8-13)20-16(22)17(23)21-19-11-14-9-5-6-10-15(14)18(24)25/h2-12H,1H3,(H,20,22)(H,21,23)(H,24,25)/b19-11-/t12-/m0/s1
InChIKeyKLYXANQHLYIISI-XHEYCZLTSA-N
MW339.35 g/mol
LogP1.71
Rot. Bonds5

About 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 94847399) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID94847399
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESC[C@H](NC(=O)C(=O)N/N=C\c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H17N3O4/c1-12(13-7-3-2-4-8-13)20-16(22)17(23)21-19-11-14-9-5-6-10-15(14)18(24)25/h2-12H,1H3,(H,20,22)(H,21,23)(H,24,25)/b19-11-/t12-/m0/s1
InChIKeyKLYXANQHLYIISI-XHEYCZLTSA-N
XLogP1.71
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid with MolForge

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Related Compounds

N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135827951
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 3105356
N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 136802239
N'-[(Z)-(4-hydroxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 136793174
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 135814059
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 135821297
N'-[(Z)-[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8990162
N'-[(4-fluorophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 3105349
2-[(Z)-[[(2S)-2-hydroxypropanoyl]hydrazinylidene]methyl]benzoic acid
CID 5403628
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785
N'-[(Z)-anthracen-9-ylmethylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 7038993
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 94847399) is 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid is C[C@H](NC(=O)C(=O)N/N=C\c1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KLYXANQHLYIISI-XHEYCZLTSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12(13-7-3-2-4-8-13)20-16(22)17(23)21-19-11-14-9-5-6-10-15(14)18(24)25/h2-12H,1H3,(H,20,22)(H,21,23)(H,24,25)/b19-11-/t12-/m0/s1.
What are the key properties of 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 339.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 94847399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).