(3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

C10H13NO2S — CID 166025482

IUPAC(3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)C2CC2)s1
InChIInChI=1S/C10H13NO2S/c1-6-11-5-9(14-6)8(4-10(12)13)7-2-3-7/h5,7-8H,2-4H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeySHJVJPJRLJPXGN-QMMMGPOBSA-N
MW211.29 g/mol
LogP2.42
Rot. Bonds4

About (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid

(3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid (PubChem CID 166025482) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
PubChem CID166025482
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
SMILESCc1ncc([C@@H](CC(=O)O)C2CC2)s1
InChIInChI=1S/C10H13NO2S/c1-6-11-5-9(14-6)8(4-10(12)13)7-2-3-7/h5,7-8H,2-4H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeySHJVJPJRLJPXGN-QMMMGPOBSA-N
XLogP2.42
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid
CID 96749685
(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane
CID 167673634
3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
2-(dimethylamino)-2-(2-methyl-1,3-thiazol-5-yl)acetic acid
CID 126972584
3-cyclopropyl-3-(3-methylisoquinolin-7-yl)propanoic acid
CID 117391433
3-cyclopropyl-3-(1H-pyrazol-4-yl)propanoic acid
CID 83875396
3-cyclopropyl-3-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)propanoic acid
CID 117420226
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
N-(2-amino-2-cyclopropylethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 103872690
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid (CID 166025482) is (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid is Cc1ncc([C@@H](CC(=O)O)C2CC2)s1.
What is the InChIKey of (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
The InChIKey is SHJVJPJRLJPXGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-6-11-5-9(14-6)8(4-10(12)13)7-2-3-7/h5,7-8H,2-4H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid?
(3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 166025482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).