4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid

C14H19BrN2O3 — CID 64896765

IUPAC4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid
SMILESCC(C)(NC(=O)C(N)CCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O3/c1-14(2,9-3-5-10(15)6-4-9)17-13(20)11(16)7-8-12(18)19/h3-6,11H,7-8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAEWTZABRMDARNL-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.99
Rot. Bonds6

About 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid

4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid (PubChem CID 64896765) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid
PubChem CID64896765
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid
SMILESCC(C)(NC(=O)C(N)CCC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O3/c1-14(2,9-3-5-10(15)6-4-9)17-13(20)11(16)7-8-12(18)19/h3-6,11H,7-8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAEWTZABRMDARNL-UHFFFAOYSA-N
XLogP1.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896073
(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
6-[2-(4-bromophenyl)propan-2-ylamino]-6-oxohexanoic acid
CID 60941635
5-amino-N-[2-(4-bromophenyl)propan-2-yl]-2-methylpentanamide
CID 104683780
2-amino-N-[2-(4-ethylphenyl)propan-2-yl]pentanamide
CID 119337742
3-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide
CID 54923979
(2R)-2-amino-4-methylsulfanyl-N-(2-phenylpropan-2-yl)butanamide
CID 114264096
N-[2-(4-bromophenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 64593022
(2S)-2-amino-5-(diaminomethylideneamino)-N-(2-phenylpropan-2-yl)pentanamide
CID 139896055

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid (CID 64896765) is 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid is CC(C)(NC(=O)C(N)CCC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid?
The InChIKey is AEWTZABRMDARNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-14(2,9-3-5-10(15)6-4-9)17-13(20)11(16)7-8-12(18)19/h3-6,11H,7-8,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid?
4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid has a molecular weight of 343.22 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(4-bromophenyl)propan-2-ylamino]-5-oxopentanoic acid is sourced from PubChem (CID 64896765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).