2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid

C14H19NO5S — CID 21105779

IUPAC2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-21-7-6-10(14(19)20)15-13(18)5-3-9-2-4-11(16)12(17)8-9/h2,4,8,10,16-17H,3,5-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyGWAUMVUKTGZJHI-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.35
Rot. Bonds8

About 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid

2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 21105779) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID21105779
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-21-7-6-10(14(19)20)15-13(18)5-3-9-2-4-11(16)12(17)8-9/h2,4,8,10,16-17H,3,5-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyGWAUMVUKTGZJHI-UHFFFAOYSA-N
XLogP1.35
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
4-methylsulfanyl-2-(3-pyridin-3-ylpropanoylamino)butanoic acid
CID 43353459
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 22812625
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 124846562
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 88752991
CID 170846631
CID 170846631
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 21105779) is 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GWAUMVUKTGZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-21-7-6-10(14(19)20)15-13(18)5-3-9-2-4-11(16)12(17)8-9/h2,4,8,10,16-17H,3,5-7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid?
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 21105779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).