(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid

C13H15BrN2O4 — CID 107821024

IUPAC(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-2-8(6-9)4-5-12(18)16-10(13(19)20)7-11(15)17/h1-3,6,10H,4-5,7H2,(H2,15,17)(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyBIPZJAVJNGTTPA-SNVBAGLBSA-N
MW343.18 g/mol
LogP0.83
Rot. Bonds7

About (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid (PubChem CID 107821024) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
PubChem CID107821024
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H15BrN2O4/c14-9-3-1-2-8(6-9)4-5-12(18)16-10(13(19)20)7-11(15)17/h1-3,6,10H,4-5,7H2,(H2,15,17)(H,16,18)(H,19,20)/t10-/m1/s1
InChIKeyBIPZJAVJNGTTPA-SNVBAGLBSA-N
XLogP0.83
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
3-(3-bromophenyl)propanamide
CID 20823841
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
3-(3-bromophenyl)propanamide;ethane
CID 91218964
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
3-(3-bromophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 79252822
2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
CID 60667850

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid (CID 107821024) is (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)CCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid?
The InChIKey is BIPZJAVJNGTTPA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-3-1-2-8(6-9)4-5-12(18)16-10(13(19)20)7-11(15)17/h1-3,6,10H,4-5,7H2,(H2,15,17)(H,16,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid has a molecular weight of 343.18 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107821024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).