(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

C14H12ClNO3S — CID 41250495

IUPAC(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClNO3S/c15-12-7-6-11(20-12)13(17)16-10(14(18)19)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYTRNMVPIENMXMC-JTQLQIEISA-N
MW309.77 g/mol
LogP2.83
Rot. Bonds5

About (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 41250495) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID41250495
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C14H12ClNO3S/c15-12-7-6-11(20-12)13(17)16-10(14(18)19)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyYTRNMVPIENMXMC-JTQLQIEISA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-(1-hydroxy-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 55169960
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 93306133
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
3-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43092663
5-chloro-N-(2-hydroxy-1-phenylethyl)thiophene-2-carboxamide
CID 63182495
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
N-(2-bromo-1-phenylethyl)-5-chlorothiophene-2-carboxamide
CID 113274761
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
methyl (2S)-2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 2576698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (CID 41250495) is (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is YTRNMVPIENMXMC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-12-7-6-11(20-12)13(17)16-10(14(18)19)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 309.77 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 41250495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).