2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid

C16H25NO3 — CID 61024807

IUPAC2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
SMILESCCC(C)NC(C)(CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-5-12(2)17-16(3,15(18)19)11-10-13-6-8-14(20-4)9-7-13/h6-9,12,17H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyCXCAFAWYJGLTPI-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.86
Rot. Bonds8

About 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid

2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid (PubChem CID 61024807) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
PubChem CID61024807
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
SMILESCCC(C)NC(C)(CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-5-12(2)17-16(3,15(18)19)11-10-13-6-8-14(20-4)9-7-13/h6-9,12,17H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyCXCAFAWYJGLTPI-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyethylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61340673
2-[2-(4-methoxyphenyl)ethylamino]-2-methylpentanoic acid
CID 43619666
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 43754267
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
N-[2-(4-methoxyphenyl)ethyl]butan-2-amine
CID 43178051
2-(4-methoxyanilino)-2,5-dimethylhexanoic acid
CID 60992410
2-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-4-oxopentanoic acid;hydrate
CID 131886062
ethyl 2-(butan-2-ylamino)-2-(4-methoxyphenyl)propanoate
CID 61025459

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid (CID 61024807) is 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid is CCC(C)NC(C)(CCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid?
The InChIKey is CXCAFAWYJGLTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-12(2)17-16(3,15(18)19)11-10-13-6-8-14(20-4)9-7-13/h6-9,12,17H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid?
2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 61024807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).