(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid

C24H25NO5S — CID 150753564

IUPAC(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1ccccc1)OS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H25NO5S/c1-18(2)23(24(26)27)25(17-19-9-5-3-6-10-19)30-31(28,29)22-15-13-21(14-16-22)20-11-7-4-8-12-20/h3-16,18,23H,17H2,1-2H3,(H,26,27)/t23-/m1/s1
InChIKeyJWJMVOXZQJBOBT-HSZRJFAPSA-N
MW439.53 g/mol
LogP4.59
Rot. Bonds9

About (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid

(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid (PubChem CID 150753564) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid
PubChem CID150753564
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1ccccc1)OS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H25NO5S/c1-18(2)23(24(26)27)25(17-19-9-5-3-6-10-19)30-31(28,29)22-15-13-21(14-16-22)20-11-7-4-8-12-20/h3-16,18,23H,17H2,1-2H3,(H,26,27)/t23-/m1/s1
InChIKeyJWJMVOXZQJBOBT-HSZRJFAPSA-N
XLogP4.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid
CID 45482676
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
2-[methyl-(4-methylphenyl)sulfonyloxyamino]propanoic acid
CID 71344527
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
2,5-dimethyl-4-[(4-phenylphenyl)sulfonylmethyl]hexan-3-one
CID 159497340
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
CID 10810829
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid (CID 150753564) is (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(Cc1ccccc1)OS(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid?
The InChIKey is JWJMVOXZQJBOBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-18(2)23(24(26)27)25(17-19-9-5-3-6-10-19)30-31(28,29)22-15-13-21(14-16-22)20-11-7-4-8-12-20/h3-16,18,23H,17H2,1-2H3,(H,26,27)/t23-/m1/s1.
What are the key properties of (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid?
(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid has a molecular weight of 439.53 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid is sourced from PubChem (CID 150753564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).