(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid

C14H19NO4S — CID 122560884

IUPAC(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
SMILESCCOc1ccc(CC(=O)N[C@@H](CSC)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-11-6-4-10(5-7-11)8-13(16)15-12(9-20-2)14(17)18/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyOJCURRGBWIZJOO-LBPRGKRZSA-N
MW297.38 g/mol
LogP1.56
Rot. Bonds8

About (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid

(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid (PubChem CID 122560884) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
PubChem CID122560884
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
SMILESCCOc1ccc(CC(=O)N[C@@H](CSC)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-3-19-11-6-4-10(5-7-11)8-13(16)15-12(9-20-2)14(17)18/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyOJCURRGBWIZJOO-LBPRGKRZSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
2-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467461
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
N-benzhydryl-2-(4-ethoxyphenyl)acetamide
CID 26735218
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 43630659
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 44581625
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid (CID 122560884) is (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid is CCOc1ccc(CC(=O)N[C@@H](CSC)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
The InChIKey is OJCURRGBWIZJOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-19-11-6-4-10(5-7-11)8-13(16)15-12(9-20-2)14(17)18/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid?
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 122560884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).