3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid

C15H22FNO3 — CID 82351137

IUPAC3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
SMILESCCC(C)NC(CC(=O)O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C15H22FNO3/c1-4-10(2)17-12(9-15(18)19)7-11-5-6-14(20-3)13(16)8-11/h5-6,8,10,12,17H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyWMKWMXHTPDLQTK-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.61
Rot. Bonds8

About 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid

3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid (PubChem CID 82351137) has the molecular formula C15H22FNO3 and a molecular weight of 283.34 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
PubChem CID82351137
Molecular FormulaC15H22FNO3
Molecular Weight283.34 g/mol
Exact Mass283.16
IUPAC Name3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid
SMILESCCC(C)NC(CC(=O)O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C15H22FNO3/c1-4-10(2)17-12(9-15(18)19)7-11-5-6-14(20-3)13(16)8-11/h5-6,8,10,12,17H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyWMKWMXHTPDLQTK-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122036126
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate
CID 82351285
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-N-propan-2-ylpropanamide
CID 65096529
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
[1-butan-2-ylsulfanyl-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]hydrazine
CID 105227140
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432499
1-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 62600154
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid?
The IUPAC name of 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid (CID 82351137) is 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid is CCC(C)NC(CC(=O)O)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid?
The InChIKey is WMKWMXHTPDLQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3/c1-4-10(2)17-12(9-15(18)19)7-11-5-6-14(20-3)13(16)8-11/h5-6,8,10,12,17H,4,7,9H2,1-3H3,(H,18,19).
What are the key properties of 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid?
3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid has a molecular weight of 283.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4-(3-fluoro-4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 82351137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).