(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide

C18H25FN2O2 — CID 173142825

IUPAC(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide
SMILESNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H25FN2O2/c19-15-8-4-7-14(11-15)12-16(18(20)23)21-17(22)10-9-13-5-2-1-3-6-13/h4,7-8,11,13,16H,1-3,5-6,9-10,12H2,(H2,20,23)(H,21,22)/t16-/m0/s1
InChIKeyYMQTXIIIIIMDDD-INIZCTEOSA-N
MW320.41 g/mol
LogP2.70
Rot. Bonds7

About (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide

(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide (PubChem CID 173142825) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide
PubChem CID173142825
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide
SMILESNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)CCC1CCCCC1
InChIInChI=1S/C18H25FN2O2/c19-15-8-4-7-14(11-15)12-16(18(20)23)21-17(22)10-9-13-5-2-1-3-6-13/h4,7-8,11,13,16H,1-3,5-6,9-10,12H2,(H2,20,23)(H,21,22)/t16-/m0/s1
InChIKeyYMQTXIIIIIMDDD-INIZCTEOSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
2-(3-cyclohexylpropanoylamino)propanediamide
CID 47149965
N-cyclohexyl-2-[[2-(3-fluorophenyl)acetyl]amino]butanediamide
CID 126828936
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-phenylpropanamide
CID 95288076
(2R)-2-[3-(2,5-difluorophenyl)propanoylamino]-3-phenylpropanamide
CID 94818763
1-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63543352
(2R)-2-amino-3-(3-fluorophenyl)propanamide
CID 102314592
2-bromo-3-(3-fluorophenyl)propanamide
CID 104512961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide (CID 173142825) is (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide is NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)CCC1CCCCC1.
What is the InChIKey of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide?
The InChIKey is YMQTXIIIIIMDDD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25FN2O2/c19-15-8-4-7-14(11-15)12-16(18(20)23)21-17(22)10-9-13-5-2-1-3-6-13/h4,7-8,11,13,16H,1-3,5-6,9-10,12H2,(H2,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide?
(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide has a molecular weight of 320.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 173142825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).