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

C18H22N2O4S — CID 29131429

IUPAC(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1
InChIInChI=1S/C18H22N2O4S/c1-11(2)7-15(18(22)23)20-16(21)9-13-10-25-17(19-13)12-5-4-6-14(8-12)24-3/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyLJEMHVBPFIKAKI-HNNXBMFYSA-N
MW362.45 g/mol
LogP2.98
Rot. Bonds8

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

(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 29131429) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
PubChem CID29131429
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1
InChIInChI=1S/C18H22N2O4S/c1-11(2)7-15(18(22)23)20-16(21)9-13-10-25-17(19-13)12-5-4-6-14(8-12)24-3/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyLJEMHVBPFIKAKI-HNNXBMFYSA-N
XLogP2.98
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29131151
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130
(2S)-4-methyl-2-[[2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694359
(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol
CID 142371292
2-(3-methoxyphenyl)-4-(2-methylpropyl)-1,3-thiazole
CID 146521628
3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]-N-(3-methylbutyl)propanamide
CID 110333218
1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 115089431
(2R)-2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 51808667
2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 45369620
(2S)-4-methyl-2-[[2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694889
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 17443007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid (CID 29131429) is (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid is COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1.
What is the InChIKey of (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is LJEMHVBPFIKAKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11(2)7-15(18(22)23)20-16(21)9-13-10-25-17(19-13)12-5-4-6-14(8-12)24-3/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 362.45 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 29131429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).