2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid

C16H25NO3 — CID 65055651

IUPAC2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
SMILESCCCC(NC(C)CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-4-5-15(16(18)19)17-12(2)6-7-13-8-10-14(20-3)11-9-13/h8-12,15,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyIISZJFOGHKYGBC-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.86
Rot. Bonds9

About 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid

2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid (PubChem CID 65055651) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
PubChem CID65055651
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid
SMILESCCCC(NC(C)CCc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H25NO3/c1-4-5-15(16(18)19)17-12(2)6-7-13-8-10-14(20-3)11-9-13/h8-12,15,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyIISZJFOGHKYGBC-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
methyl (2S)-2-[4-(4-methoxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43776073
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
(2R)-2-[[(2S)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-phenylacetamide
CID 95588807
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
CID 139604971
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
1-[4-(4-methoxyphenyl)butan-2-ylamino]pentan-2-ol
CID 115719297
N-(4-methoxybutan-2-yl)-4-(4-methoxyphenyl)butan-2-amine
CID 64600673
N-benzhydryl-4-(4-methoxyphenyl)butan-2-amine
CID 2846404
4-(4-methoxyphenyl)-N-(1-phenylethyl)butan-2-amine
CID 19981570
2-amino-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119288095

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid (CID 65055651) is 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid is CCCC(NC(C)CCc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid?
The InChIKey is IISZJFOGHKYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-5-15(16(18)19)17-12(2)6-7-13-8-10-14(20-3)11-9-13/h8-12,15,17H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid?
2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)butan-2-ylamino]pentanoic acid is sourced from PubChem (CID 65055651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).