(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid

C17H18Cl2N2O3S — CID 29130855

IUPAC(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)C(=O)O
InChIInChI=1S/C17H18Cl2N2O3S/c1-3-9(2)15(17(23)24)21-13(22)7-10-8-25-16(20-10)14-11(18)5-4-6-12(14)19/h4-6,8-9,15H,3,7H2,1-2H3,(H,21,22)(H,23,24)/t9-,15+/m1/s1
InChIKeyXGASKITWIRTBEA-PSLIRLAXSA-N
MW401.32 g/mol
LogP4.27
Rot. Bonds7

About (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 29130855) has the molecular formula C17H18Cl2N2O3S and a molecular weight of 401.32 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID29130855
Molecular FormulaC17H18Cl2N2O3S
Molecular Weight401.32 g/mol
Exact Mass400.04
IUPAC Name(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)C(=O)O
InChIInChI=1S/C17H18Cl2N2O3S/c1-3-9(2)15(17(23)24)21-13(22)7-10-8-25-16(20-10)14-11(18)5-4-6-12(14)19/h4-6,8-9,15H,3,7H2,1-2H3,(H,21,22)(H,23,24)/t9-,15+/m1/s1
InChIKeyXGASKITWIRTBEA-PSLIRLAXSA-N
XLogP4.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid with MolForge

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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
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
(2R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 96565107
(2S,3S)-2-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194455
(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 29131539
2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanamide
CID 78795361
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 39084510
(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)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
methyl (2S)-2-[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]oxy-2-phenylacetate
CID 30926944

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid (CID 29130855) is (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Cc1csc(-c2c(Cl)cccc2Cl)n1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is XGASKITWIRTBEA-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S/c1-3-9(2)15(17(23)24)21-13(22)7-10-8-25-16(20-10)14-11(18)5-4-6-12(14)19/h4-6,8-9,15H,3,7H2,1-2H3,(H,21,22)(H,23,24)/t9-,15+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 401.32 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 29130855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).