(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid

C14H20FNO2 — CID 163478461

IUPAC(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
SMILESC[C@H](N[C@@H](CC(C)(C)F)C(=O)O)c1ccccc1
InChIInChI=1S/C14H20FNO2/c1-10(11-7-5-4-6-8-11)16-12(13(17)18)9-14(2,3)15/h4-8,10,12,16H,9H2,1-3H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyCCMNWNVOCIWVRK-JQWIXIFHSA-N
MW253.32 g/mol
LogP2.93
Rot. Bonds6

About (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid (PubChem CID 163478461) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
PubChem CID163478461
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
SMILESC[C@H](N[C@@H](CC(C)(C)F)C(=O)O)c1ccccc1
InChIInChI=1S/C14H20FNO2/c1-10(11-7-5-4-6-8-11)16-12(13(17)18)9-14(2,3)15/h4-8,10,12,16H,9H2,1-3H3,(H,17,18)/t10-,12-/m0/s1
InChIKeyCCMNWNVOCIWVRK-JQWIXIFHSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
methane;(2R)-5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;5,5,5-trifluoro-2-[[(1R)-1-phenylethyl]amino]pentanamide;hydrochloride
CID 159943612
(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 70692011
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
2-(1-phenylethylamino)butanamide
CID 62899453
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
3,3,3-trifluoro-1-phenyl-N-(1-phenylethyl)propan-1-amine
CID 43755979

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid (CID 163478461) is (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid is C[C@H](N[C@@H](CC(C)(C)F)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid?
The InChIKey is CCMNWNVOCIWVRK-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(11-7-5-4-6-8-11)16-12(13(17)18)9-14(2,3)15/h4-8,10,12,16H,9H2,1-3H3,(H,17,18)/t10-,12-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid is sourced from PubChem (CID 163478461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).