2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid

C16H22ClNO3 — CID 63832859

IUPAC2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-11(16(2,3)4)8-14(19)18(10-15(20)21)13-7-5-6-12(17)9-13/h5-7,9,11H,8,10H2,1-4H3,(H,20,21)
InChIKeyUQSZPTMWEHSKIR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.83
Rot. Bonds5

About 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid

2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid (PubChem CID 63832859) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
PubChem CID63832859
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)c1cccc(Cl)c1)C(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-11(16(2,3)4)8-14(19)18(10-15(20)21)13-7-5-6-12(17)9-13/h5-7,9,11H,8,10H2,1-4H3,(H,20,21)
InChIKeyUQSZPTMWEHSKIR-UHFFFAOYSA-N
XLogP3.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202960
3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321380
2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid
CID 63565168
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid (CID 63832859) is 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid is CC(CC(=O)N(CC(=O)O)c1cccc(Cl)c1)C(C)(C)C.
What is the InChIKey of 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid?
The InChIKey is UQSZPTMWEHSKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(16(2,3)4)8-14(19)18(10-15(20)21)13-7-5-6-12(17)9-13/h5-7,9,11H,8,10H2,1-4H3,(H,20,21).
What are the key properties of 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid?
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid has a molecular weight of 311.81 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid is sourced from PubChem (CID 63832859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).