(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid

C16H18N2O4S — CID 97087268

IUPAC(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESC[C@@H](CNC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-11(16(20)21)7-17-14(19)10-23-9-13-8-22-15(18-13)12-5-3-2-4-6-12/h2-6,8,11H,7,9-10H2,1H3,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyVWFRIDMJNYATIK-NSHDSACASA-N
MW334.40 g/mol
LogP2.41
Rot. Bonds8

About (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid

(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 97087268) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
PubChem CID97087268
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESC[C@@H](CNC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-11(16(20)21)7-17-14(19)10-23-9-13-8-22-15(18-13)12-5-3-2-4-6-12/h2-6,8,11H,7,9-10H2,1H3,(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyVWFRIDMJNYATIK-NSHDSACASA-N
XLogP2.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340
N-(2-aminoethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 119385455
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
N-phenyl-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55990346
N-(4-tert-butylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55629856
N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110001098
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 87000849
3-[[2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 84588911
N-[(2-ethoxy-3-pyridinyl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55774452
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
CID 119198322
N-(4-bromo-2-methylphenyl)-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55770865
N-(4-hydroxycyclohexyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110893981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid (CID 97087268) is (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid is C[C@@H](CNC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is VWFRIDMJNYATIK-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-11(16(20)21)7-17-14(19)10-23-9-13-8-22-15(18-13)12-5-3-2-4-6-12/h2-6,8,11H,7,9-10H2,1H3,(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 97087268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).