(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid

C13H17NO6S — CID 87373232

IUPAC(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid
SMILESCc1ccc(C(C)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-8-3-5-10(6-4-8)9(2)12(15)14-11(13(16)17)7-21(18,19)20/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20)/t9?,11-/m0/s1
InChIKeyPTLVLPIAWWZMGK-UMJHXOGRSA-N
MW315.35 g/mol
LogP0.56
Rot. Bonds6

About (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid

(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid (PubChem CID 87373232) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid
PubChem CID87373232
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid
SMILESCc1ccc(C(C)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-8-3-5-10(6-4-8)9(2)12(15)14-11(13(16)17)7-21(18,19)20/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20)/t9?,11-/m0/s1
InChIKeyPTLVLPIAWWZMGK-UMJHXOGRSA-N
XLogP0.56
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid
CID 87372869
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
CID 68530815
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
N-(2-hydroxypropyl)-2-(4-methylphenyl)propanamide
CID 144745101
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
CID 134470772
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid
CID 106312836
2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 144745057
3-cyclopropyl-2-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 120689540

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid (CID 87373232) is (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid is Cc1ccc(C(C)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid?
The InChIKey is PTLVLPIAWWZMGK-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-3-5-10(6-4-8)9(2)12(15)14-11(13(16)17)7-21(18,19)20/h3-6,9,11H,7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19,20)/t9?,11-/m0/s1.
What are the key properties of (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid?
(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid is sourced from PubChem (CID 87373232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).