2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid

C13H16ClNO3 — CID 82092999

IUPAC2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
SMILESCC(C)CC(=O)NC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8(2)7-11(16)15-12(13(17)18)9-5-3-4-6-10(9)14/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBOXUTANPUJFHAH-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.63
Rot. Bonds5

About 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid

2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid (PubChem CID 82092999) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
PubChem CID82092999
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
SMILESCC(C)CC(=O)NC(C(=O)O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8(2)7-11(16)15-12(13(17)18)9-5-3-4-6-10(9)14/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBOXUTANPUJFHAH-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-(3-methylpentanoylamino)acetic acid
CID 107314468
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
(2R)-2-(2-chlorophenyl)-2-[[methyl(2-methylpropyl)carbamoyl]amino]acetic acid
CID 107315962
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315159
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315217
(2R)-2-(2-chlorophenyl)-2-(2-methylpentan-3-ylcarbamoylamino)acetic acid
CID 107316027
(2R)-2-[(4-amino-2-methylbutanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315289
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
(2R)-2-(but-3-en-2-ylcarbamoylamino)-2-(2-chlorophenyl)acetic acid
CID 107316144
(2R)-2-(2-chlorophenyl)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]acetic acid
CID 107316028
3-(2-chlorophenyl)butanoic acid
CID 54775987

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid?
The IUPAC name of 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid (CID 82092999) is 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid?
The canonical SMILES for 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid is CC(C)CC(=O)NC(C(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid?
The InChIKey is BOXUTANPUJFHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8(2)7-11(16)15-12(13(17)18)9-5-3-4-6-10(9)14/h3-6,8,12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid?
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid has a molecular weight of 269.73 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid is sourced from PubChem (CID 82092999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).