(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid

C23H23N5O5S — CID 70071027

IUPAC(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
SMILESNN/C=N/c1cccc(C(=O)NN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H23N5O5S/c24-26-16-25-19-11-7-10-18(15-19)22(29)27-28(34(32,33)20-12-5-2-6-13-20)21(23(30)31)14-17-8-3-1-4-9-17/h1-13,15-16,21H,14,24H2,(H,25,26)(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyBNALLLBKFVMXJA-NRFANRHFSA-N
MW481.53 g/mol
LogP1.84
Rot. Bonds10

About (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid

(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid (PubChem CID 70071027) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
PubChem CID70071027
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
SMILESNN/C=N/c1cccc(C(=O)NN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H23N5O5S/c24-26-16-25-19-11-7-10-18(15-19)22(29)27-28(34(32,33)20-12-5-2-6-13-20)21(23(30)31)14-17-8-3-1-4-9-17/h1-13,15-16,21H,14,24H2,(H,25,26)(H,27,29)(H,30,31)/t21-/m0/s1
InChIKeyBNALLLBKFVMXJA-NRFANRHFSA-N
XLogP1.84
TPSA154.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
2-[[[3-(diaminomethylideneamino)benzoyl]amino]-(piperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 70082758
(2S)-2-[butylsulfonyl-[[2-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071459
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
CID 67617396
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(piperidine-1-carbonylamino)propanoic acid
CID 70116249
ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
CID 70211012
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(morpholine-4-carbonylamino)propanoic acid
CID 70071906
3-(hydrazinecarbonyl)-N-(2-phenylethyl)benzenesulfonamide
CID 100656698
3-(dimethylsulfamoyl)-N-(2-methyl-3-phenylpropyl)benzamide
CID 110355133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid (CID 70071027) is (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid is NN/C=N/c1cccc(C(=O)NN([C@@H](Cc2ccccc2)C(=O)O)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid?
The InChIKey is BNALLLBKFVMXJA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O5S/c24-26-16-25-19-11-7-10-18(15-19)22(29)27-28(34(32,33)20-12-5-2-6-13-20)21(23(30)31)14-17-8-3-1-4-9-17/h1-13,15-16,21H,14,24H2,(H,25,26)(H,27,29)(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid?
(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid has a molecular weight of 481.53 g/mol, XLogP of 1.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70071027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).