2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid

C15H20ClNO3 — CID 63704056

IUPAC2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid
SMILESCCC(C(=O)O)(c1cccc(Cl)c1)N(C(C)=O)C(C)C
InChIInChI=1S/C15H20ClNO3/c1-5-15(14(19)20,17(10(2)3)11(4)18)12-7-6-8-13(16)9-12/h6-10H,5H2,1-4H3,(H,19,20)
InChIKeyLIXSQQFFBBCQBW-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.29
Rot. Bonds5

About 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid

2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid (PubChem CID 63704056) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid
PubChem CID63704056
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid
SMILESCCC(C(=O)O)(c1cccc(Cl)c1)N(C(C)=O)C(C)C
InChIInChI=1S/C15H20ClNO3/c1-5-15(14(19)20,17(10(2)3)11(4)18)12-7-6-8-13(16)9-12/h6-10H,5H2,1-4H3,(H,19,20)
InChIKeyLIXSQQFFBBCQBW-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(ethyl)amino]-2-(3-chlorophenyl)butanoic acid
CID 55232397
2-[acetyl(propyl)amino]-2-(3-chlorophenyl)butanoic acid
CID 63701379
2-(3-chlorophenyl)-2-[cyclopropyl(formyl)amino]butanoic acid
CID 63689481
2-amino-2-(3-chlorophenyl)butanoic acid
CID 24690469
2-(butan-2-ylamino)-2-(3-chlorophenyl)butanoic acid
CID 61024537
3-(3-chlorophenyl)-3-hydroxy-2,2-dimethylpentanoic acid
CID 62396288
2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 114872016
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid
CID 114079039
2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid
CID 61024539
2-[acetyl(methyl)amino]-2-phenylbutanoic acid
CID 63701928

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid?
The IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid (CID 63704056) is 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid.
What is the SMILES notation for 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid?
The canonical SMILES for 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid is CCC(C(=O)O)(c1cccc(Cl)c1)N(C(C)=O)C(C)C.
What is the InChIKey of 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid?
The InChIKey is LIXSQQFFBBCQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-5-15(14(19)20,17(10(2)3)11(4)18)12-7-6-8-13(16)9-12/h6-10H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid?
2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid is sourced from PubChem (CID 63704056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).