(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid

C23H27N3O4S — CID 54355895

IUPAC(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCSCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2
InChIInChI=1S/C23H27N3O4S/c27-21(8-11-31-14-18-6-5-16-2-1-9-24-23(16)25-18)26-19(13-22(28)29)17-4-3-15-7-10-30-20(15)12-17/h3-6,12,19H,1-2,7-11,13-14H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyJDEOMIPYTFIAHX-IBGZPJMESA-N
MW441.55 g/mol
LogP3.33
Rot. Bonds9

About (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid

(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid (PubChem CID 54355895) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid
PubChem CID54355895
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCSCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2
InChIInChI=1S/C23H27N3O4S/c27-21(8-11-31-14-18-6-5-16-2-1-9-24-23(16)25-18)26-19(13-22(28)29)17-4-3-15-7-10-30-20(15)12-17/h3-6,12,19H,1-2,7-11,13-14H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyJDEOMIPYTFIAHX-IBGZPJMESA-N
XLogP3.33
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
N-[1-(2,3-dihydro-1-benzofuran-6-yl)-3-oxobutyl]-2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide
CID 20641863
3-(4-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721325
3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 165121362
methyl 3-(2,3-dihydro-1-benzofuran-6-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoate
CID 142868490
3-(2,3-dihydro-1-benzofuran-6-yl)-3-formamidopropanoic acid
CID 165121477
ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate
CID 15521928
(3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
CID 10007574
3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetic acid
CID 22570252
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450718
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid?
The IUPAC name of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid (CID 54355895) is (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid?
The canonical SMILES for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid is O=C(O)C[C@H](NC(=O)CCSCc1ccc2c(n1)NCCC2)c1ccc2c(c1)OCC2.
What is the InChIKey of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid?
The InChIKey is JDEOMIPYTFIAHX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-21(8-11-31-14-18-6-5-16-2-1-9-24-23(16)25-18)26-19(13-22(28)29)17-4-3-15-7-10-30-20(15)12-17/h3-6,12,19H,1-2,7-11,13-14H2,(H,24,25)(H,26,27)(H,28,29)/t19-/m0/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid?
(3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid has a molecular weight of 441.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylsulfanyl)propanoylamino]propanoic acid is sourced from PubChem (CID 54355895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).