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

C18H22N2O4S — CID 29131151

IUPAC(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1csc(-c2cccc(OC)c2)n1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-4-11(2)16(18(22)23)20-15(21)9-13-10-25-17(19-13)12-6-5-7-14(8-12)24-3/h5-8,10-11,16H,4,9H2,1-3H3,(H,20,21)(H,22,23)/t11-,16+/m1/s1
InChIKeyMXBZDJYAFAKPQJ-BZNIZROVSA-N
MW362.45 g/mol
LogP2.98
Rot. Bonds8

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

(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 29131151) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID29131151
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1csc(-c2cccc(OC)c2)n1)C(=O)O
InChIInChI=1S/C18H22N2O4S/c1-4-11(2)16(18(22)23)20-15(21)9-13-10-25-17(19-13)12-6-5-7-14(8-12)24-3/h5-8,10-11,16H,4,9H2,1-3H3,(H,20,21)(H,22,23)/t11-,16+/m1/s1
InChIKeyMXBZDJYAFAKPQJ-BZNIZROVSA-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

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

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Related Compounds

3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 82032648
(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 92942450
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 29130855
(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
2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29132130
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 96565118
1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 115089431

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid (CID 29131151) is (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Cc1csc(-c2cccc(OC)c2)n1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is MXBZDJYAFAKPQJ-BZNIZROVSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-11(2)16(18(22)23)20-15(21)9-13-10-25-17(19-13)12-6-5-7-14(8-12)24-3/h5-8,10-11,16H,4,9H2,1-3H3,(H,20,21)(H,22,23)/t11-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-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,3R)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 29131151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).