(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid

C13H16ClNO3S — CID 97337376

IUPAC(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid
SMILESC[C@@](NC(=O)CCc1ccc(Cl)s1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16ClNO3S/c1-13(12(17)18,8-2-3-8)15-11(16)7-5-9-4-6-10(14)19-9/h4,6,8H,2-3,5,7H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyUCDRYAYHCGUFKV-ZDUSSCGKSA-N
MW301.79 g/mol
LogP2.70
Rot. Bonds6

About (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid

(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid (PubChem CID 97337376) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid
PubChem CID97337376
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid
SMILESC[C@@](NC(=O)CCc1ccc(Cl)s1)(C(=O)O)C1CC1
InChIInChI=1S/C13H16ClNO3S/c1-13(12(17)18,8-2-3-8)15-11(16)7-5-9-4-6-10(14)19-9/h4,6,8H,2-3,5,7H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1
InChIKeyUCDRYAYHCGUFKV-ZDUSSCGKSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-chlorophenyl)propanoylamino]-2-cyclopropylpropanoic acid
CID 43172537
2-cyclopropyl-2-[3-(4-methylphenyl)propanoylamino]propanoic acid
CID 43360529
N-(1-amino-2-methylpropan-2-yl)-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 119522559
2-cyclopropyl-2-(4-phenylbutanoylamino)propanoic acid
CID 43341227
3-(5-chlorothiophen-2-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119451026
2-cyclopropyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 43360398
N-(4-aminocyclohexyl)-3-(5-chlorothiophen-2-yl)propanamide
CID 119475922
1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 65402113
3-(5-chlorothiophen-2-yl)-N-(2-methylsulfonylethyl)propanamide
CID 60545455
3-(5-chlorothiophen-2-yl)-N-(1-hydroxypropan-2-yl)propanamide
CID 78888236
3-(5-chlorothiophen-2-yl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120576515
2-cyclopropyl-2-[3-(furan-2-carbonylamino)propanoylamino]propanoic acid
CID 43360356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid?
The IUPAC name of (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid (CID 97337376) is (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid?
The canonical SMILES for (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid is C[C@@](NC(=O)CCc1ccc(Cl)s1)(C(=O)O)C1CC1.
What is the InChIKey of (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid?
The InChIKey is UCDRYAYHCGUFKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-13(12(17)18,8-2-3-8)15-11(16)7-5-9-4-6-10(14)19-9/h4,6,8H,2-3,5,7H2,1H3,(H,15,16)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid?
(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid has a molecular weight of 301.79 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 97337376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).