(2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid

C29H33FN4O3 — CID 54266765

IUPAC(2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CN(CCc1ccccc1)CCc1ccc2c(n1)NCCC2)NC[C@@H](C(=O)O)c1cccc(F)c1
InChIInChI=1S/C29H33FN4O3/c30-24-10-4-8-23(18-24)26(29(36)37)19-32-27(35)20-34(16-13-21-6-2-1-3-7-21)17-14-25-12-11-22-9-5-15-31-28(22)33-25/h1-4,6-8,10-12,18,26H,5,9,13-17,19-20H2,(H,31,33)(H,32,35)(H,36,37)/t26-/m1/s1
InChIKeyRHHGDDHURWSOPC-AREMUKBSSA-N
MW504.61 g/mol
LogP3.65
Rot. Bonds12

About (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid

(2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid (PubChem CID 54266765) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid
PubChem CID54266765
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Name(2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CN(CCc1ccccc1)CCc1ccc2c(n1)NCCC2)NC[C@@H](C(=O)O)c1cccc(F)c1
InChIInChI=1S/C29H33FN4O3/c30-24-10-4-8-23(18-24)26(29(36)37)19-32-27(35)20-34(16-13-21-6-2-1-3-7-21)17-14-25-12-11-22-9-5-15-31-28(22)33-25/h1-4,6-8,10-12,18,26H,5,9,13-17,19-20H2,(H,31,33)(H,32,35)(H,36,37)/t26-/m1/s1
InChIKeyRHHGDDHURWSOPC-AREMUKBSSA-N
XLogP3.65
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid (CID 54266765) is (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid is O=C(CN(CCc1ccccc1)CCc1ccc2c(n1)NCCC2)NC[C@@H](C(=O)O)c1cccc(F)c1.
What is the InChIKey of (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid?
The InChIKey is RHHGDDHURWSOPC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33FN4O3/c30-24-10-4-8-23(18-24)26(29(36)37)19-32-27(35)20-34(16-13-21-6-2-1-3-7-21)17-14-25-12-11-22-9-5-15-31-28(22)33-25/h1-4,6-8,10-12,18,26H,5,9,13-17,19-20H2,(H,31,33)(H,32,35)(H,36,37)/t26-/m1/s1.
What are the key properties of (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid?
(2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid has a molecular weight of 504.61 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenyl)-3-[[2-[2-phenylethyl-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 54266765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).