3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid

C13H17BrN2O3 — CID 64896073

IUPAC3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(C)(NC(=O)C(N)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,8-3-5-9(14)6-4-8)16-12(19)10(15)7-11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHBLJYFZCRGYMKG-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.60
Rot. Bonds5

About 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid

3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid (PubChem CID 64896073) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
PubChem CID64896073
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
SMILESCC(C)(NC(=O)C(N)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,8-3-5-9(14)6-4-8)16-12(19)10(15)7-11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHBLJYFZCRGYMKG-UHFFFAOYSA-N
XLogP1.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid
CID 64896765
(2R)-2-amino-N-[2-(4-bromophenyl)propan-2-yl]pentanamide
CID 113264007
(2R)-2-amino-N-[2-(4-bromophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 103928581
2-amino-N-[2-(4-bromophenyl)propan-2-yl]-3-methylbutanamide
CID 43697992
N-[2-(4-bromophenyl)propan-2-yl]-2,2-difluoroacetamide
CID 103515044
3-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide
CID 54923979
5-amino-N-[2-(4-bromophenyl)propan-2-yl]-2-methylpentanamide
CID 104683780
4-amino-N-[2-(4-bromophenyl)propan-2-yl]-3-methylbutanamide
CID 81076217
2-amino-N-[2-(4-ethylphenyl)propan-2-yl]pentanamide
CID 119337742
6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
CID 60941635
N-[2-(4-bromophenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 64593022
4-bromo-N-(2-phenylpropan-2-yl)benzamide
CID 47444769

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid (CID 64896073) is 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid is CC(C)(NC(=O)C(N)CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is HBLJYFZCRGYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,8-3-5-9(14)6-4-8)16-12(19)10(15)7-11(17)18/h3-6,10H,7,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid?
3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).