(2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid

C16H18N2O4S — CID 102208307

IUPAC(2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-10(19)17-15(16(20)21)7-12-3-5-14(6-4-12)22-8-13-9-23-11(2)18-13/h3-6,9,15H,7-8H2,1-2H3,(H,17,19)(H,20,21)/t15-/m0/s1
InChIKeyZHZOXCKWLBNJAB-HNNXBMFYSA-N
MW334.40 g/mol
LogP2.16
Rot. Bonds7

About (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid

(2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 102208307) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid
PubChem CID102208307
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-10(19)17-15(16(20)21)7-12-3-5-14(6-4-12)22-8-13-9-23-11(2)18-13/h3-6,9,15H,7-8H2,1-2H3,(H,17,19)(H,20,21)/t15-/m0/s1
InChIKeyZHZOXCKWLBNJAB-HNNXBMFYSA-N
XLogP2.16
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid (CID 102208307) is (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is ZHZOXCKWLBNJAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10(19)17-15(16(20)21)7-12-3-5-14(6-4-12)22-8-13-9-23-11(2)18-13/h3-6,9,15H,7-8H2,1-2H3,(H,17,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid?
(2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 102208307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).