3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid

C23H39N4O4P — CID 154643324

IUPAC3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid
SMILESCP(N)COCC(C)(C)CN(CCC(=O)O)C(=O)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C23H39N4O4P/c1-23(2,16-31-17-32(3)24)15-27(14-12-21(29)30)20(28)9-5-4-8-19-11-10-18-7-6-13-25-22(18)26-19/h10-11H,4-9,12-17,24H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyDMXOSHUKNVQHIH-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.44
Rot. Bonds14

About 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid

3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid (PubChem CID 154643324) has the molecular formula C23H39N4O4P and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid
PubChem CID154643324
Molecular FormulaC23H39N4O4P
Molecular Weight466.56 g/mol
Exact Mass466.27
IUPAC Name3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid
SMILESCP(N)COCC(C)(C)CN(CCC(=O)O)C(=O)CCCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C23H39N4O4P/c1-23(2,16-31-17-32(3)24)15-27(14-12-21(29)30)20(28)9-5-4-8-19-11-10-18-7-6-13-25-22(18)26-19/h10-11H,4-9,12-17,24H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyDMXOSHUKNVQHIH-UHFFFAOYSA-N
XLogP3.44
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
3-[[2-[propyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]amino]acetyl]amino]propanoic acid
CID 142005376
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
3-[acetyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134514783
4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 178062199
tert-butyl N-[2-[methoxy(methyl)amino]-2-oxoethyl]-N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate
CID 11761020
3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane
CID 153402679
3-(4-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721325
7-[5-methylidene-8-(2,2,2-trifluoroethoxy)octyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473699
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid (CID 154643324) is 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid is CP(N)COCC(C)(C)CN(CCC(=O)O)C(=O)CCCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid?
The InChIKey is DMXOSHUKNVQHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N4O4P/c1-23(2,16-31-17-32(3)24)15-27(14-12-21(29)30)20(28)9-5-4-8-19-11-10-18-7-6-13-25-22(18)26-19/h10-11H,4-9,12-17,24H2,1-3H3,(H,25,26)(H,29,30).
What are the key properties of 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid?
3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid has a molecular weight of 466.56 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[amino(methyl)phosphanyl]methoxy]-2,2-dimethylpropyl]-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 154643324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).