2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid

C14H18BrNO3 — CID 166317487

IUPAC2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)NC(C)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(2)8-12(17)16-14(3,13(18)19)10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMQLITTNZALPKRU-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.91
Rot. Bonds5

About 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid

2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid (PubChem CID 166317487) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
PubChem CID166317487
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)NC(C)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-9(2)8-12(17)16-14(3,13(18)19)10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyMQLITTNZALPKRU-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic 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

3-amino-N-[2-(4-bromophenyl)propan-2-yl]butanamide
CID 54923979
4-amino-N-[2-(4-bromophenyl)propan-2-yl]-3-methylbutanamide
CID 81076217
2-anilino-2-(4-bromophenyl)propanoic acid
CID 60990809
2-[[2-(methylamino)acetyl]amino]-2-phenylpropanoic acid
CID 55078720
2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341410
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
(2R)-2-[(4-bromophenyl)methylamino]-2-phenylpropanoic acid
CID 11727351
N-(4-bromophenyl)sulfonyl-3-methylbutanamide
CID 47108774
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-2-phenylpropanoic acid
CID 115949251
2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 55078201
3-amino-4-[2-(4-bromophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64896073
2-(4-bromophenyl)-2-(propylamino)propanamide
CID 60795515

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid?
The IUPAC name of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid (CID 166317487) is 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid is CC(C)CC(=O)NC(C)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid?
The InChIKey is MQLITTNZALPKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(2)8-12(17)16-14(3,13(18)19)10-4-6-11(15)7-5-10/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid?
2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(3-methylbutanoylamino)propanoic acid is sourced from PubChem (CID 166317487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).