1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid

C17H23N4O6P — CID 15581206

IUPAC1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid
SMILESCCn1cc(C(=O)N[C@@H](C)C(=O)NC(C)P(=O)(O)O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C17H23N4O6P/c1-5-21-8-13(14(22)12-7-6-9(2)18-15(12)21)17(24)19-10(3)16(23)20-11(4)28(25,26)27/h6-8,10-11H,5H2,1-4H3,(H,19,24)(H,20,23)(H2,25,26,27)/t10-,11?/m0/s1
InChIKeySUCWFTPCPCRUIQ-VUWPPUDQSA-N
MW410.37 g/mol
LogP0.48
Rot. Bonds6

About 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid

1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid (PubChem CID 15581206) has the molecular formula C17H23N4O6P and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid
PubChem CID15581206
Molecular FormulaC17H23N4O6P
Molecular Weight410.37 g/mol
Exact Mass410.14
IUPAC Name1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid
SMILESCCn1cc(C(=O)N[C@@H](C)C(=O)NC(C)P(=O)(O)O)c(=O)c2ccc(C)nc21
InChIInChI=1S/C17H23N4O6P/c1-5-21-8-13(14(22)12-7-6-9(2)18-15(12)21)17(24)19-10(3)16(23)20-11(4)28(25,26)27/h6-8,10-11H,5H2,1-4H3,(H,19,24)(H,20,23)(H2,25,26,27)/t10-,11?/m0/s1
InChIKeySUCWFTPCPCRUIQ-VUWPPUDQSA-N
XLogP0.48
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid?
The IUPAC name of 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid (CID 15581206) is 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid.
What is the SMILES notation for 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid?
The canonical SMILES for 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid is CCn1cc(C(=O)N[C@@H](C)C(=O)NC(C)P(=O)(O)O)c(=O)c2ccc(C)nc21.
What is the InChIKey of 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid?
The InChIKey is SUCWFTPCPCRUIQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C17H23N4O6P/c1-5-21-8-13(14(22)12-7-6-9(2)18-15(12)21)17(24)19-10(3)16(23)20-11(4)28(25,26)27/h6-8,10-11H,5H2,1-4H3,(H,19,24)(H,20,23)(H2,25,26,27)/t10-,11?/m0/s1.
What are the key properties of 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid?
1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid has a molecular weight of 410.37 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]propanoyl]amino]ethylphosphonic acid is sourced from PubChem (CID 15581206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).