(2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid

C25H29FN4O5 — CID 172844502

IUPAC(2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
SMILESCc1cc(C#N)cc(F)c1C(=O)ON(CCCCc1ccc2c(n1)NCCC2)[C@@H](CCO)C(=O)O
InChIInChI=1S/C25H29FN4O5/c1-16-13-17(15-27)14-20(26)22(16)25(34)35-30(21(9-12-31)24(32)33)11-3-2-6-19-8-7-18-5-4-10-28-23(18)29-19/h7-8,13-14,21,31H,2-6,9-12H2,1H3,(H,28,29)(H,32,33)/t21-/m0/s1
InChIKeyXFUWIQONXCDCLE-NRFANRHFSA-N
MW484.53 g/mol
LogP2.99
Rot. Bonds11

About (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid

(2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid (PubChem CID 172844502) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
PubChem CID172844502
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name(2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
SMILESCc1cc(C#N)cc(F)c1C(=O)ON(CCCCc1ccc2c(n1)NCCC2)[C@@H](CCO)C(=O)O
InChIInChI=1S/C25H29FN4O5/c1-16-13-17(15-27)14-20(26)22(16)25(34)35-30(21(9-12-31)24(32)33)11-3-2-6-19-8-7-18-5-4-10-28-23(18)29-19/h7-8,13-14,21,31H,2-6,9-12H2,1H3,(H,28,29)(H,32,33)/t21-/m0/s1
InChIKeyXFUWIQONXCDCLE-NRFANRHFSA-N
XLogP2.99
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid with MolForge

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Related Compounds

(2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
CID 150712245
(2S)-4-hydroxy-2-[(4-methyloxane-4-carbonyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 150325003
methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 151671564
(2S)-2-[(2,4-difluorobenzoyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
CID 172782197
(2S)-2-[(5-chloro-3-fluoro-2-methylpyridine-4-carbonyl)oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
CID 172804431
(2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]oxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]-4-hydroxybutanoic acid
CID 172718109
2-[(5-cyanopyrimidin-2-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463473
2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
CID 139464191
(2S)-2-[(3-cyanopyrazin-2-yl)amino]-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463588
2-[(3-cyanopyrazin-2-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464260
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid (CID 172844502) is (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid is Cc1cc(C#N)cc(F)c1C(=O)ON(CCCCc1ccc2c(n1)NCCC2)[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
The InChIKey is XFUWIQONXCDCLE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-16-13-17(15-27)14-20(26)22(16)25(34)35-30(21(9-12-31)24(32)33)11-3-2-6-19-8-7-18-5-4-10-28-23(18)29-19/h7-8,13-14,21,31H,2-6,9-12H2,1H3,(H,28,29)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid has a molecular weight of 484.53 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyano-2-fluoro-6-methylbenzoyl)oxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 172844502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).