(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid

C14H17NO7S — CID 87372869

IUPAC(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid
SMILESCC(CC(=O)c1ccccc1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H17NO7S/c1-9(7-12(16)10-5-3-2-4-6-10)13(17)15-11(14(18)19)8-23(20,21)22/h2-6,9,11H,7-8H2,1H3,(H,15,17)(H,18,19)(H,20,21,22)/t9?,11-/m0/s1
InChIKeyRWLXXTDILOILPB-UMJHXOGRSA-N
MW343.36 g/mol
LogP0.35
Rot. Bonds8

About (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid

(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid (PubChem CID 87372869) has the molecular formula C14H17NO7S and a molecular weight of 343.36 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid
PubChem CID87372869
Molecular FormulaC14H17NO7S
Molecular Weight343.36 g/mol
Exact Mass343.07
IUPAC Name(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid
SMILESCC(CC(=O)c1ccccc1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C14H17NO7S/c1-9(7-12(16)10-5-3-2-4-6-10)13(17)15-11(14(18)19)8-23(20,21)22/h2-6,9,11H,7-8H2,1H3,(H,15,17)(H,18,19)(H,20,21,22)/t9?,11-/m0/s1
InChIKeyRWLXXTDILOILPB-UMJHXOGRSA-N
XLogP0.35
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
CID 89123823
(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid
CID 87373232
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid (CID 87372869) is (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid is CC(CC(=O)c1ccccc1)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid?
The InChIKey is RWLXXTDILOILPB-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H17NO7S/c1-9(7-12(16)10-5-3-2-4-6-10)13(17)15-11(14(18)19)8-23(20,21)22/h2-6,9,11H,7-8H2,1H3,(H,15,17)(H,18,19)(H,20,21,22)/t9?,11-/m0/s1.
What are the key properties of (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid?
(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid has a molecular weight of 343.36 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 87372869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).