(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

C9H12N2O3S — CID 51052302

IUPAC(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESCc1nc(CC(=O)N[C@@H](C)C(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-5(9(13)14)10-8(12)3-7-4-15-6(2)11-7/h4-5H,3H2,1-2H3,(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyNHGYXVQAKRPHMX-YFKPBYRVSA-N
MW228.27 g/mol
LogP0.58
Rot. Bonds4

About (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid

(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (PubChem CID 51052302) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
PubChem CID51052302
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
SMILESCc1nc(CC(=O)N[C@@H](C)C(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-5(9(13)14)10-8(12)3-7-4-15-6(2)11-7/h4-5H,3H2,1-2H3,(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyNHGYXVQAKRPHMX-YFKPBYRVSA-N
XLogP0.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
N-(2-methyl-1-phenylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78813908
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 63307024
3-methyl-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]butanoic acid
CID 65220312
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
CID 43409386
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2R,3R)-3-phenoxybutan-2-yl]acetamide
CID 97215730
2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 43170823
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2S,3S)-3-phenoxybutan-2-yl]acetamide
CID 97215731
N-[1-(3-chlorophenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47097501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid (CID 51052302) is (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is Cc1nc(CC(=O)N[C@@H](C)C(=O)O)cs1.
What is the InChIKey of (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
The InChIKey is NHGYXVQAKRPHMX-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(9(13)14)10-8(12)3-7-4-15-6(2)11-7/h4-5H,3H2,1-2H3,(H,10,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 51052302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).