(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

C21H26N2O5S — CID 127044462

IUPAC(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-2-3-15-22-20(24)14-13-19(21(25)26)23-29(27,28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19,23H,2-3,13-15H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyOVSRFDPZSPSZOR-IBGZPJMESA-N
MW418.52 g/mol
LogP2.78
Rot. Bonds11

About (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127044462) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127044462
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O5S/c1-2-3-15-22-20(24)14-13-19(21(25)26)23-29(27,28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19,23H,2-3,13-15H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKeyOVSRFDPZSPSZOR-IBGZPJMESA-N
XLogP2.78
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127044462) is (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is OVSRFDPZSPSZOR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-2-3-15-22-20(24)14-13-19(21(25)26)23-29(27,28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19,23H,2-3,13-15H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 418.52 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(butylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127044462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).