(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid

C16H20N2O2S2 — CID 97208969

IUPAC(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid
SMILESCSc1ccccc1[C@@H](C(=O)O)N(C)CCc1scnc1C
InChIInChI=1S/C16H20N2O2S2/c1-11-13(22-10-17-11)8-9-18(2)15(16(19)20)12-6-4-5-7-14(12)21-3/h4-7,10,15H,8-9H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyHJPJWTHKHDJOSE-HNNXBMFYSA-N
MW336.48 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid

(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid (PubChem CID 97208969) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid
PubChem CID97208969
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid
SMILESCSc1ccccc1[C@@H](C(=O)O)N(C)CCc1scnc1C
InChIInChI=1S/C16H20N2O2S2/c1-11-13(22-10-17-11)8-9-18(2)15(16(19)20)12-6-4-5-7-14(12)21-3/h4-7,10,15H,8-9H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyHJPJWTHKHDJOSE-HNNXBMFYSA-N
XLogP3.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-phenylacetic acid
CID 97210749
2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid
CID 72879209
(2R)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(4-methyl-2-pyrazol-1-ylphenyl)acetic acid
CID 97187900
2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetic acid
CID 72873132
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 138045786
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl-propan-2-ylamino]acetic acid
CID 62071366
2-(2-chlorophenyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoylamino]acetic acid
CID 72887014
N,1-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenylpyrrole-2-carboxamide
CID 70748986
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-thiophen-3-ylacetic acid
CID 136550413
N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 56738833
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 50975442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid?
The IUPAC name of (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid (CID 97208969) is (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid?
The canonical SMILES for (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid is CSc1ccccc1[C@@H](C(=O)O)N(C)CCc1scnc1C.
What is the InChIKey of (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid?
The InChIKey is HJPJWTHKHDJOSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-11-13(22-10-17-11)8-9-18(2)15(16(19)20)12-6-4-5-7-14(12)21-3/h4-7,10,15H,8-9H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid?
(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid has a molecular weight of 336.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 97208969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).