(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid

C16H20N2O3S — CID 120511103

IUPAC(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
SMILESCC(C)[C@@H](NCc1csc(COc2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-11(2)15(16(19)20)17-8-12-10-22-14(18-12)9-21-13-6-4-3-5-7-13/h3-7,10-11,15,17H,8-9H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyLKZXIFXJVLVWQP-OAHLLOKOSA-N
MW320.41 g/mol
LogP2.92
Rot. Bonds8

About (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid

(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid (PubChem CID 120511103) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
PubChem CID120511103
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid
SMILESCC(C)[C@@H](NCc1csc(COc2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H20N2O3S/c1-11(2)15(16(19)20)17-8-12-10-22-14(18-12)9-21-13-6-4-3-5-7-13/h3-7,10-11,15,17H,8-9H2,1-2H3,(H,19,20)/t15-/m1/s1
InChIKeyLKZXIFXJVLVWQP-OAHLLOKOSA-N
XLogP2.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic 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
N-[(2S)-butan-2-yl]-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]acetamide
CID 51662756
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
2-[[2-[2-(dimethylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methylamino]-3-methylbutanoic acid
CID 43468665
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 24714844
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 112500907
N-methyl-4-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methoxy]benzamide
CID 51124164
3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
CID 111122709
N-[(2S)-butan-2-yl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 93158707
N-[[2-[(3-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 82193815
2-(methoxymethyl)-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]aniline
CID 75385083

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid (CID 120511103) is (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid is CC(C)[C@@H](NCc1csc(COc2ccccc2)n1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid?
The InChIKey is LKZXIFXJVLVWQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11(2)15(16(19)20)17-8-12-10-22-14(18-12)9-21-13-6-4-3-5-7-13/h3-7,10-11,15,17H,8-9H2,1-2H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid?
(2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methylamino]butanoic acid is sourced from PubChem (CID 120511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).