3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C22H27N3O3 — CID 75002097

IUPAC3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIInChI=1S/C22H27N3O3/c26-20(25-19(15-21(27)28)16-7-2-1-3-8-16)11-5-4-10-18-13-12-17-9-6-14-23-22(17)24-18/h1-3,7-8,12-13,19H,4-6,9-11,14-15H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyDCQCDEPHHWZADO-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.48
Rot. Bonds9

About 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 75002097) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
PubChem CID75002097
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1
InChIInChI=1S/C22H27N3O3/c26-20(25-19(15-21(27)28)16-7-2-1-3-8-16)11-5-4-10-18-13-12-17-9-6-14-23-22(17)24-18/h1-3,7-8,12-13,19H,4-6,9-11,14-15H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyDCQCDEPHHWZADO-UHFFFAOYSA-N
XLogP3.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721325
N-(1-quinolin-3-ylpropyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
CID 20691582
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
CID 59988687
3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 174204945
(3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121173
2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]azetidin-1-yl]acetic acid
CID 135312475
(2R)-2-phenyl-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperazin-1-yl]acetic acid
CID 142418869
3-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid
CID 10222901
3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10207030

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 75002097) is 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
The InChIKey is DCQCDEPHHWZADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-20(25-19(15-21(27)28)16-7-2-1-3-8-16)11-5-4-10-18-13-12-17-9-6-14-23-22(17)24-18/h1-3,7-8,12-13,19H,4-6,9-11,14-15H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 75002097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).