(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid

C16H19ClN2O3S — CID 120510644

IUPAC(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1csc(COc2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C16H19ClN2O3S/c1-10(2)15(16(20)21)18-7-12-9-23-14(19-12)8-22-13-5-3-11(17)4-6-13/h3-6,9-10,15,18H,7-8H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyJBVGPLKPAOQHCP-HNNXBMFYSA-N
MW354.86 g/mol
LogP3.57
Rot. Bonds8

About (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid

(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid (PubChem CID 120510644) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
PubChem CID120510644
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1csc(COc2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C16H19ClN2O3S/c1-10(2)15(16(20)21)18-7-12-9-23-14(19-12)8-22-13-5-3-11(17)4-6-13/h3-6,9-10,15,18H,7-8H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyJBVGPLKPAOQHCP-HNNXBMFYSA-N
XLogP3.57
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 120511103
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
4-[[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]methyl]benzoic acid
CID 99796604
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 111122759
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008357
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 34141754
3-tert-butyl-1-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)urea
CID 46009621
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55577890
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 43468665
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546694
N-[(2S)-butan-2-yl]-2-[(4-chlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 93158607
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46008327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid (CID 120510644) is (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1csc(COc2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is JBVGPLKPAOQHCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-10(2)15(16(20)21)18-7-12-9-23-14(19-12)8-22-13-5-3-11(17)4-6-13/h3-6,9-10,15,18H,7-8H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 354.86 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).