(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

C22H28N2O6S — CID 54264937

IUPAC(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H28N2O6S/c1-22(2,3)30-21(27)23-15-7-10-19(20(25)26)24-31(28,29)18-13-11-17(12-14-18)16-8-5-4-6-9-16/h4-6,8-9,11-14,19,24H,7,10,15H2,1-3H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyRGCKEDCGYWNMLM-IBGZPJMESA-N
MW448.54 g/mol
LogP3.39
Rot. Bonds9

About (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 54264937) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID54264937
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H28N2O6S/c1-22(2,3)30-21(27)23-15-7-10-19(20(25)26)24-31(28,29)18-13-11-17(12-14-18)16-8-5-4-6-9-16/h4-6,8-9,11-14,19,24H,7,10,15H2,1-3H3,(H,23,27)(H,25,26)/t19-/m0/s1
InChIKeyRGCKEDCGYWNMLM-IBGZPJMESA-N
XLogP3.39
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 54264937) is (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is RGCKEDCGYWNMLM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-22(2,3)30-21(27)23-15-7-10-19(20(25)26)24-31(28,29)18-13-11-17(12-14-18)16-8-5-4-6-9-16/h4-6,8-9,11-14,19,24H,7,10,15H2,1-3H3,(H,23,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 448.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 54264937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).