(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide

C14H21FN2O — CID 61155382

IUPAC(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C14H21FN2O/c1-4-9(2)13(16)14(18)17-8-11-6-5-10(3)12(15)7-11/h5-7,9,13H,4,8,16H2,1-3H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyDANJKWFNQUGKHV-ZANVPECISA-N
MW252.33 g/mol
LogP2.12
Rot. Bonds5

About (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide

(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide (PubChem CID 61155382) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide
PubChem CID61155382
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C14H21FN2O/c1-4-9(2)13(16)14(18)17-8-11-6-5-10(3)12(15)7-11/h5-7,9,13H,4,8,16H2,1-3H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyDANJKWFNQUGKHV-ZANVPECISA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpentanamide
CID 119730114
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119730113
2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 76893522
2-amino-N-[(3,4-dichlorophenyl)methyl]-3-methylpentanamide
CID 69170793
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]-2-methylheptanamide
CID 65292863
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697509
2-amino-3-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119747912
2-amino-N-[(2,4-difluorophenyl)methyl]-3-methylpentanamide
CID 55053137
2-amino-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 43515242
2-amino-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62073575

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide (CID 61155382) is (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide?
The InChIKey is DANJKWFNQUGKHV-ZANVPECISA-N. The full InChI is InChI=1S/C14H21FN2O/c1-4-9(2)13(16)14(18)17-8-11-6-5-10(3)12(15)7-11/h5-7,9,13H,4,8,16H2,1-3H3,(H,17,18)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide has a molecular weight of 252.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide is sourced from PubChem (CID 61155382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).