(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid

C20H25NO5S — CID 45482676

IUPAC(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid
SMILESCC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-14(2)19(20(22)23)21(26-15(3)4)27(24,25)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyABXUEPSHNXWTBZ-LJQANCHMSA-N
MW391.49 g/mol
LogP3.79
Rot. Bonds8

About (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid

(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid (PubChem CID 45482676) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid
PubChem CID45482676
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid
SMILESCC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-14(2)19(20(22)23)21(26-15(3)4)27(24,25)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyABXUEPSHNXWTBZ-LJQANCHMSA-N
XLogP3.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-phenyl-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl] carbamate
CID 175267615
(2R)-2-[benzyl-(4-phenylphenyl)sulfonyloxyamino]-3-methylbutanoic acid
CID 150753564
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate
CID 25101903
S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate
CID 20732133
N-methyl-4-phenyl-N-(4-phenylphenyl)benzenesulfonamide
CID 141087488
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
4-phenyl-N-propan-2-yloxybenzenesulfonamide
CID 59272998
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
CID 25178571

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid (CID 45482676) is (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid is CC(C)ON([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid?
The InChIKey is ABXUEPSHNXWTBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-14(2)19(20(22)23)21(26-15(3)4)27(24,25)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid?
(2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid has a molecular weight of 391.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanoic acid is sourced from PubChem (CID 45482676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).