(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid

C15H20N2O5 — CID 167310185

IUPAC(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(17(2)15(20)11(16)7-14(18)19)5-10-3-4-12-13(6-10)22-8-21-12/h3-4,6,9,11H,5,7-8,16H2,1-2H3,(H,18,19)/t9?,11-/m0/s1
InChIKeyGWXRCOBPWIVLNA-UMJHXOGRSA-N
MW308.33 g/mol
LogP0.61
Rot. Bonds6

About (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid (PubChem CID 167310185) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
PubChem CID167310185
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C15H20N2O5/c1-9(17(2)15(20)11(16)7-14(18)19)5-10-3-4-12-13(6-10)22-8-21-12/h3-4,6,9,11H,5,7-8,16H2,1-2H3,(H,18,19)/t9?,11-/m0/s1
InChIKeyGWXRCOBPWIVLNA-UMJHXOGRSA-N
XLogP0.61
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic 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-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 74694907
(2S)-2-amino-N-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 40543883
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
CID 166468335
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]butanoic acid
CID 115241750
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid (CID 167310185) is (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid is CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid?
The InChIKey is GWXRCOBPWIVLNA-UMJHXOGRSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(17(2)15(20)11(16)7-14(18)19)5-10-3-4-12-13(6-10)22-8-21-12/h3-4,6,9,11H,5,7-8,16H2,1-2H3,(H,18,19)/t9?,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167310185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).