(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid

C12H15ClFNO2 — CID 120510473

IUPAC(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-3-4-9(13)10(14)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyOVMFVGWZQWVEFP-NSHDSACASA-N
MW259.71 g/mol
LogP2.68
Rot. Bonds5

About (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid

(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 120510473) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID120510473
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-3-4-9(13)10(14)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyOVMFVGWZQWVEFP-NSHDSACASA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
2-[(4-chloro-3-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 113406683
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353720
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid (CID 120510473) is (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is OVMFVGWZQWVEFP-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7(2)11(12(16)17)15-6-8-3-4-9(13)10(14)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid?
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).