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

C11H14N2O5S — CID 63307024

IUPAC(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-6-12-7(5-19-6)3-9(14)13-8(11(16)17)4-10(15)18-2/h5,8H,3-4H2,1-2H3,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyWQAWYYCCHVWVCC-QMMMGPOBSA-N
MW286.31 g/mol
LogP0.13
Rot. Bonds6

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

(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 63307024) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
PubChem CID63307024
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-6-12-7(5-19-6)3-9(14)13-8(11(16)17)4-10(15)18-2/h5,8H,3-4H2,1-2H3,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyWQAWYYCCHVWVCC-QMMMGPOBSA-N
XLogP0.13
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
CID 43409386
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 104894251
N-methoxy-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60716850
5-O-tert-butyl 1-O-methyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanedioate
CID 20796022
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 107338809
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
N-(2,2-dimethoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110463239
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2S,3S)-3-phenoxybutan-2-yl]acetamide
CID 97215731
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2R,3R)-3-phenoxybutan-2-yl]acetamide
CID 97215730

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid (CID 63307024) is (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Cc1csc(C)n1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is WQAWYYCCHVWVCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-6-12-7(5-19-6)3-9(14)13-8(11(16)17)4-10(15)18-2/h5,8H,3-4H2,1-2H3,(H,13,14)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 286.31 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 63307024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).