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

C17H19ClN2O4S — CID 119359348

IUPAC(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C17H19ClN2O4S/c1-10(2)16(17(22)23)20-14(21)7-12-9-25-15(19-12)8-24-13-5-3-11(18)4-6-13/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyOYCNQNLGTZKSFB-INIZCTEOSA-N
MW382.87 g/mol
LogP3.14
Rot. Bonds8

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

(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 119359348) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
PubChem CID119359348
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)O
InChIInChI=1S/C17H19ClN2O4S/c1-10(2)16(17(22)23)20-14(21)7-12-9-25-15(19-12)8-24-13-5-3-11(18)4-6-13/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyOYCNQNLGTZKSFB-INIZCTEOSA-N
XLogP3.14
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510644
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 34141754
(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 29131539
methyl 3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 134041540
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55577890
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 18100503
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608769
N-(2-amino-1-cyclopropylethyl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119617460
(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 120511103
N-[(2S)-butan-2-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 51662756
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 55478764
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid (CID 119359348) is (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is OYCNQNLGTZKSFB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-10(2)16(17(22)23)20-14(21)7-12-9-25-15(19-12)8-24-13-5-3-11(18)4-6-13/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 382.87 g/mol, XLogP of 3.14, 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-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).