(2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid

C18H23F3N2O3 — CID 72931344

IUPAC(2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESCCN1CCC(CC(=O)N[C@H](Cc2cc(F)c(F)c(F)c2)C(=O)O)CC1
InChIInChI=1S/C18H23F3N2O3/c1-2-23-5-3-11(4-6-23)10-16(24)22-15(18(25)26)9-12-7-13(19)17(21)14(20)8-12/h7-8,11,15H,2-6,9-10H2,1H3,(H,22,24)(H,25,26)/t15-/m1/s1
InChIKeyUKOHIJJNODYSON-OAHLLOKOSA-N
MW372.39 g/mol
LogP2.34
Rot. Bonds7

About (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid

(2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 72931344) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID72931344
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name(2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESCCN1CCC(CC(=O)N[C@H](Cc2cc(F)c(F)c(F)c2)C(=O)O)CC1
InChIInChI=1S/C18H23F3N2O3/c1-2-23-5-3-11(4-6-23)10-16(24)22-15(18(25)26)9-12-7-13(19)17(21)14(20)8-12/h7-8,11,15H,2-6,9-10H2,1H3,(H,22,24)(H,25,26)/t15-/m1/s1
InChIKeyUKOHIJJNODYSON-OAHLLOKOSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Nateglinide
CID 5311309
N-Acetyl-L-phenylalanine
CID 74839
Afalanine
CID 2000
L-Phenylalanyl-L-phenylalanine
CID 6993090
Sch 32615
CID 5486715
gamma-L-Glutamyl-L-phenylalanine
CID 111299
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
N-oleoyl phenylalanine
CID 52922059
Phenylacetyl-L-phenylalanine
CID 47579

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid (CID 72931344) is (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid is CCN1CCC(CC(=O)N[C@H](Cc2cc(F)c(F)c(F)c2)C(=O)O)CC1.
What is the InChIKey of (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is UKOHIJJNODYSON-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-2-23-5-3-11(4-6-23)10-16(24)22-15(18(25)26)9-12-7-13(19)17(21)14(20)8-12/h7-8,11,15H,2-6,9-10H2,1H3,(H,22,24)(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid?
(2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 372.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 72931344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).