3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid

C13H17NO4S — CID 110189852

IUPAC3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
SMILESCSCC(NC(=O)C(C)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9(18-10-6-4-3-5-7-10)12(15)14-11(8-19-2)13(16)17/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHUYKYKPADYDZFV-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.39
Rot. Bonds7

About 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid

3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid (PubChem CID 110189852) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
PubChem CID110189852
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
SMILESCSCC(NC(=O)C(C)Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9(18-10-6-4-3-5-7-10)12(15)14-11(8-19-2)13(16)17/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyHUYKYKPADYDZFV-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
CID 61152729
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
N-ethyl-2-phenoxypropanamide
CID 4282518
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylsulfanylpropanoic acid
CID 69256351
2-[2-(4-methylphenoxy)propanoylamino]butanoic acid
CID 43387334
(2S)-2-phenoxy-N-[(1S)-1-phenylethyl]propanamide
CID 835918
2-[2-(3-methoxyphenoxy)propanoylamino]-3-phenylpropanoic acid
CID 53264150
(2R)-2-phenoxy-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 807864
N-[(2R)-1-hydroxybutan-2-yl]-2-phenoxypropanamide
CID 103920159

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid?
The IUPAC name of 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid (CID 110189852) is 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid is CSCC(NC(=O)C(C)Oc1ccccc1)C(=O)O.
What is the InChIKey of 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid?
The InChIKey is HUYKYKPADYDZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(18-10-6-4-3-5-7-10)12(15)14-11(8-19-2)13(16)17/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid?
3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid is sourced from PubChem (CID 110189852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).