(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid

C12H14F3NO2 — CID 120510673

IUPAC(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-6(2)11(12(17)18)16-5-7-3-8(13)10(15)9(14)4-7/h3-4,6,11,16H,5H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyKWUNCRXAARTMSN-NSHDSACASA-N
MW261.24 g/mol
LogP2.30
Rot. Bonds5

About (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid

(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid (PubChem CID 120510673) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
PubChem CID120510673
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
SMILESCC(C)[C@H](NCc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H14F3NO2/c1-6(2)11(12(17)18)16-5-7-3-8(13)10(15)9(14)4-7/h3-4,6,11,16H,5H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyKWUNCRXAARTMSN-NSHDSACASA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid
CID 122072913
(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 94999647
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 94999639
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid (CID 120510673) is (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid is CC(C)[C@H](NCc1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid?
The InChIKey is KWUNCRXAARTMSN-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-6(2)11(12(17)18)16-5-7-3-8(13)10(15)9(14)4-7/h3-4,6,11,16H,5H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid?
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 120510673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).