3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid

C15H20ClNO3 — CID 82321380

IUPAC3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CC(=O)N(CC(C)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10(2)7-14(18)17(9-11(3)15(19)20)13-6-4-5-12(16)8-13/h4-6,8,10-11H,7,9H2,1-3H3,(H,19,20)
InChIKeyKKKPRQHXWLMFGB-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.44
Rot. Bonds6

About 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid

3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid (PubChem CID 82321380) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
PubChem CID82321380
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CC(=O)N(CC(C)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10(2)7-14(18)17(9-11(3)15(19)20)13-6-4-5-12(16)8-13/h4-6,8,10-11H,7,9H2,1-3H3,(H,19,20)
InChIKeyKKKPRQHXWLMFGB-UHFFFAOYSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
3-(N-(2-methoxyacetyl)-3-methylanilino)-2-methylpropanoic acid
CID 82321836
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
N-ethyl-N-(3-hydroxyphenyl)-3-methylbutanamide
CID 107736260
(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
CID 172529649
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202960
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid (CID 82321380) is 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid is CC(C)CC(=O)N(CC(C)C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid?
The InChIKey is KKKPRQHXWLMFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(2)7-14(18)17(9-11(3)15(19)20)13-6-4-5-12(16)8-13/h4-6,8,10-11H,7,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid?
3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).