(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid

C13H18N2O4 — CID 104965265

IUPAC(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8(16)12(13(18)19)15-11(17)7-4-9-2-5-10(14)6-3-9/h2-3,5-6,8,12,16H,4,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyDVXBIHGTUANNED-PELKAZGASA-N
MW266.30 g/mol
LogP0.15
Rot. Bonds6

About (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid (PubChem CID 104965265) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
PubChem CID104965265
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8(16)12(13(18)19)15-11(17)7-4-9-2-5-10(14)6-3-9/h2-3,5-6,8,12,16H,4,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1
InChIKeyDVXBIHGTUANNED-PELKAZGASA-N
XLogP0.15
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
CID 113269883
3-(4-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309033
2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
CID 104502367
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
3-(4-aminophenyl)-N-[(1S)-1-cyclopentylethyl]propanamide
CID 115341674
3-(4-aminophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 115341658
3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
CID 119169867
3-(4-aminophenyl)-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 61117007

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid (CID 104965265) is (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CCc1ccc(N)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is DVXBIHGTUANNED-PELKAZGASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(16)12(13(18)19)15-11(17)7-4-9-2-5-10(14)6-3-9/h2-3,5-6,8,12,16H,4,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).