3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid

C15H22FNO2 — CID 82330515

IUPAC3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCC(C)N(Cc1cccc(F)c1)CC(C)C(=O)O
InChIInChI=1S/C15H22FNO2/c1-4-12(3)17(9-11(2)15(18)19)10-13-6-5-7-14(16)8-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyGURIUDNWZLBGFV-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.15
Rot. Bonds7

About 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid

3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 82330515) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID82330515
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCC(C)N(Cc1cccc(F)c1)CC(C)C(=O)O
InChIInChI=1S/C15H22FNO2/c1-4-12(3)17(9-11(2)15(18)19)10-13-6-5-7-14(16)8-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyGURIUDNWZLBGFV-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795
3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
CID 82320080
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[(3-cyanophenyl)methyl-(1-hydroxybutan-2-yl)amino]-2-methylpropanoic acid
CID 82330810
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
2-[ethyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 60516816
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
N-butan-2-yl-5-[[(3-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-carboxamide
CID 42750705

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid (CID 82330515) is 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid is CCC(C)N(Cc1cccc(F)c1)CC(C)C(=O)O.
What is the InChIKey of 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is GURIUDNWZLBGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-12(3)17(9-11(2)15(18)19)10-13-6-5-7-14(16)8-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid?
3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 267.34 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82330515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).