(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide

C18H17FN2O — CID 87653191

IUPAC(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide
SMILESC#Cc1ccc(NC(=O)[C@@H](N)[C@@H](C)c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O/c1-3-13-9-10-16(15(19)11-13)21-18(22)17(20)12(2)14-7-5-4-6-8-14/h1,4-12,17H,20H2,2H3,(H,21,22)/t12-,17-/m0/s1
InChIKeyPKLFRWDMKWZQOQ-SJCJKPOMSA-N
MW296.35 g/mol
LogP2.88
Rot. Bonds4

About (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide

(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide (PubChem CID 87653191) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide
PubChem CID87653191
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide
SMILESC#Cc1ccc(NC(=O)[C@@H](N)[C@@H](C)c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O/c1-3-13-9-10-16(15(19)11-13)21-18(22)17(20)12(2)14-7-5-4-6-8-14/h1,4-12,17H,20H2,2H3,(H,21,22)/t12-,17-/m0/s1
InChIKeyPKLFRWDMKWZQOQ-SJCJKPOMSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(4-cyano-2-fluorophenyl)-2-phenylacetamide
CID 104898247
(2S,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
CID 91290320
N-(4-ethynyl-2-fluorophenyl)-2,2-dimethylpropanamide
CID 139782044
(2R,3S)-N-(4-ethynyl-2-fluorophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 87654596
2-amino-N-methyl-3-phenylbutanamide
CID 70068325
N-(2-fluoro-4-hydroxyphenyl)-2-phenylpropanamide
CID 104920662
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
2-amino-N-(2-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119262319
2-(4-ethynyl-2-fluoroanilino)benzamide
CID 140561717
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
CID 63188226
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248668

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide?
The IUPAC name of (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide (CID 87653191) is (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide?
The canonical SMILES for (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide is C#Cc1ccc(NC(=O)[C@@H](N)[C@@H](C)c2ccccc2)c(F)c1.
What is the InChIKey of (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide?
The InChIKey is PKLFRWDMKWZQOQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-3-13-9-10-16(15(19)11-13)21-18(22)17(20)12(2)14-7-5-4-6-8-14/h1,4-12,17H,20H2,2H3,(H,21,22)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide?
(2S,3S)-2-amino-N-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide has a molecular weight of 296.35 g/mol, XLogP of 2.88, 4 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-(4-ethynyl-2-fluorophenyl)-3-phenylbutanamide is sourced from PubChem (CID 87653191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).