2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid

C14H17NO4S — CID 64914908

IUPAC2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(CSCC(=O)NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4S/c1-10(14(18)19)8-20-9-13(17)15-12(16)7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyXZPCNZGZEQHRLK-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.33
Rot. Bonds7

About 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid

2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 64914908) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
PubChem CID64914908
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(CSCC(=O)NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO4S/c1-10(14(18)19)8-20-9-13(17)15-12(16)7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyXZPCNZGZEQHRLK-UHFFFAOYSA-N
XLogP1.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-aminopropylsulfanyl)acetyl]-2-phenylacetamide
CID 66217235
N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]-2-phenylacetamide
CID 103705558
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
N-(2-methylpropanethioyl)-2-phenylacetamide
CID 134493410
N-[2-(azetidin-3-ylmethylsulfanyl)acetyl]-2-phenylacetamide
CID 66289888
3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914068
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
2-(2-aminopropylsulfanyl)-N-benzylacetamide
CID 66220422
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
1-(3-hydroxy-2-methylpropyl)sulfanyl-3-phenylpropan-2-one
CID 66103400
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915488
3-[2-hydroxy-3-(2-phenylmethoxyphenyl)propyl]sulfanyl-2-methylpropanoic acid
CID 70387818

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid (CID 64914908) is 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid is CC(CSCC(=O)NC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is XZPCNZGZEQHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10(14(18)19)8-20-9-13(17)15-12(16)7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid?
2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-[(2-phenylacetyl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 64914908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).