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

C13H16BrNO3 — CID 82095243

IUPAC2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
SMILESCC(C)CC(=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-8(2)7-11(16)15-12(13(17)18)9-3-5-10(14)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWVUULDKQSVPZDO-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.74
Rot. Bonds5

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

2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid (PubChem CID 82095243) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
PubChem CID82095243
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
SMILESCC(C)CC(=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c1-8(2)7-11(16)15-12(13(17)18)9-3-5-10(14)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWVUULDKQSVPZDO-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid
CID 119197817
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
CID 119197832
2-(4-bromophenyl)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]acetic acid
CID 119197902
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119363861
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
2-(4-bromophenyl)-2-[3-(oxan-4-yloxy)propanoylamino]acetic acid
CID 120518154
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
(2R)-2-phenyl-2-(3-phenylpentanoylamino)acetic acid
CID 119368014
N-(2-amino-2-hydroxyimino-1-phenylethyl)-3-methylbutanamide
CID 76891327
2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 119197859
ethane;2-phenyl-2-(propanoylamino)acetic acid
CID 169177605

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid (CID 82095243) is 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid is CC(C)CC(=O)NC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid?
The InChIKey is WVUULDKQSVPZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)7-11(16)15-12(13(17)18)9-3-5-10(14)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid?
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid has a molecular weight of 314.18 g/mol, XLogP of 2.74, 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)acetic acid is sourced from PubChem (CID 82095243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).