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

C21H25FN4O3 — CID 54303619

IUPAC(2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid
SMILESO=C(CNCCc1ccc2c(n1)NCCC2)NC[C@@H](C(=O)O)c1cccc(F)c1
InChIInChI=1S/C21H25FN4O3/c22-16-5-1-3-15(11-16)18(21(28)29)12-25-19(27)13-23-10-8-17-7-6-14-4-2-9-24-20(14)26-17/h1,3,5-7,11,18,23H,2,4,8-10,12-13H2,(H,24,26)(H,25,27)(H,28,29)/t18-/m1/s1
InChIKeySFYFAARXLBYIFS-GOSISDBHSA-N
MW400.45 g/mol
LogP1.70
Rot. Bonds9

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

(2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid (PubChem CID 54303619) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid
PubChem CID54303619
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name(2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid
SMILESO=C(CNCCc1ccc2c(n1)NCCC2)NC[C@@H](C(=O)O)c1cccc(F)c1
InChIInChI=1S/C21H25FN4O3/c22-16-5-1-3-15(11-16)18(21(28)29)12-25-19(27)13-23-10-8-17-7-6-14-4-2-9-24-20(14)26-17/h1,3,5-7,11,18,23H,2,4,8-10,12-13H2,(H,24,26)(H,25,27)(H,28,29)/t18-/m1/s1
InChIKeySFYFAARXLBYIFS-GOSISDBHSA-N
XLogP1.70
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159842418
3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
CID 59988687
(2R)-2-(4-fluoro-3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121391
3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414374
1-(2,6-difluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590230
1-(4-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887059
1-(5-fluoro-2-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887060
(2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121854
2-[(3-fluorophenyl)methoxycarbonylamino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660672
2-phenyl-2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetic acid
CID 135312593
(2R)-2-[3-(2,2-dimethylmorpholin-4-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121444
(2R)-2-[3-(3,3-dimethylmorpholin-4-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid (CID 54303619) is (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid is O=C(CNCCc1ccc2c(n1)NCCC2)NC[C@@H](C(=O)O)c1cccc(F)c1.
What is the InChIKey of (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid?
The InChIKey is SFYFAARXLBYIFS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN4O3/c22-16-5-1-3-15(11-16)18(21(28)29)12-25-19(27)13-23-10-8-17-7-6-14-4-2-9-24-20(14)26-17/h1,3,5-7,11,18,23H,2,4,8-10,12-13H2,(H,24,26)(H,25,27)(H,28,29)/t18-/m1/s1.
What are the key properties of (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid?
(2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid has a molecular weight of 400.45 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 54303619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).