3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid

C13H16BrNO3 — CID 64670695

IUPAC3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-13(2,8-12(17)18)15-11(16)7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySEBVGYSQFDBDKF-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.36
Rot. Bonds5

About 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid

3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 64670695) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID64670695
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-13(2,8-12(17)18)15-11(16)7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySEBVGYSQFDBDKF-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942
N-(1-bromo-2-methylpropan-2-yl)-2-phenylacetamide
CID 114307896
3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 64671922
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 64672081
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888
3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64671122
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-(4-acetamidophenyl)-N-[2-(4-bromophenyl)propan-2-yl]acetamide
CID 39614047
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
CID 160789359

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid (CID 64670695) is 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is SEBVGYSQFDBDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,8-12(17)18)15-11(16)7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).