(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide

C13H20FN3O — CID 119856697

IUPAC(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1cc(F)ccc1NC(C)C
InChIInChI=1S/C13H20FN3O/c1-4-10(15)13(18)17-12-7-9(14)5-6-11(12)16-8(2)3/h5-8,10,16H,4,15H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyIYAFEESVXIEEIQ-JTQLQIEISA-N
MW253.32 g/mol
LogP2.32
Rot. Bonds5

About (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide

(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide (PubChem CID 119856697) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide
PubChem CID119856697
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1cc(F)ccc1NC(C)C
InChIInChI=1S/C13H20FN3O/c1-4-10(15)13(18)17-12-7-9(14)5-6-11(12)16-8(2)3/h5-8,10,16H,4,15H2,1-3H3,(H,17,18)/t10-/m0/s1
InChIKeyIYAFEESVXIEEIQ-JTQLQIEISA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]propanamide;dihydrochloride
CID 119856686
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)butanamide
CID 103794714
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
N-[5-fluoro-2-(propan-2-ylamino)phenyl]-2-methoxypropanamide
CID 71983867
N-[5-fluoro-2-(propan-2-ylamino)phenyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119856694
2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]acetamide;dihydrochloride
CID 119856698
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
(2S)-2-amino-N-(2-fluoro-5-methylphenyl)butanamide
CID 79025128
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)-4-methylpentanamide
CID 103808541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide (CID 119856697) is (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide is CC[C@H](N)C(=O)Nc1cc(F)ccc1NC(C)C.
What is the InChIKey of (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide?
The InChIKey is IYAFEESVXIEEIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20FN3O/c1-4-10(15)13(18)17-12-7-9(14)5-6-11(12)16-8(2)3/h5-8,10,16H,4,15H2,1-3H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide?
(2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide has a molecular weight of 253.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]butanamide is sourced from PubChem (CID 119856697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).