(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

C18H21N3O6S — CID 90154132

IUPAC(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESNC(=O)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O6S/c19-18(23)14(10-13-4-2-1-3-5-13)11-16(22)12-20-28(26,27)17-8-6-15(7-9-17)21(24)25/h1-9,14,16,20,22H,10-12H2,(H2,19,23)/t14-,16-/m0/s1
InChIKeyTVCSTMHJJUYJFI-HOCLYGCPSA-N
MW407.45 g/mol
LogP0.97
Rot. Bonds10

About (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (PubChem CID 90154132) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
PubChem CID90154132
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESNC(=O)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O6S/c19-18(23)14(10-13-4-2-1-3-5-13)11-16(22)12-20-28(26,27)17-8-6-15(7-9-17)21(24)25/h1-9,14,16,20,22H,10-12H2,(H2,19,23)/t14-,16-/m0/s1
InChIKeyTVCSTMHJJUYJFI-HOCLYGCPSA-N
XLogP0.97
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The IUPAC name of (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (CID 90154132) is (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is NC(=O)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The InChIKey is TVCSTMHJJUYJFI-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H21N3O6S/c19-18(23)14(10-13-4-2-1-3-5-13)11-16(22)12-20-28(26,27)17-8-6-15(7-9-17)21(24)25/h1-9,14,16,20,22H,10-12H2,(H2,19,23)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide has a molecular weight of 407.45 g/mol, XLogP of 0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 90154132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).