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

C22H35N3O5 — CID 150712245

IUPAC(2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
SMILESCCC(CC)C(=O)ON(CCCCc1ccc2c(n1)NCCC2)[C@@H](CCO)C(=O)O
InChIInChI=1S/C22H35N3O5/c1-3-16(4-2)22(29)30-25(19(12-15-26)21(27)28)14-6-5-9-18-11-10-17-8-7-13-23-20(17)24-18/h10-11,16,19,26H,3-9,12-15H2,1-2H3,(H,23,24)(H,27,28)/t19-/m0/s1
InChIKeyJODDURWFYUYUGT-IBGZPJMESA-N
MW421.54 g/mol
LogP2.79
Rot. Bonds13

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

(2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid (PubChem CID 150712245) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
PubChem CID150712245
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name(2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid
SMILESCCC(CC)C(=O)ON(CCCCc1ccc2c(n1)NCCC2)[C@@H](CCO)C(=O)O
InChIInChI=1S/C22H35N3O5/c1-3-16(4-2)22(29)30-25(19(12-15-26)21(27)28)14-6-5-9-18-11-10-17-8-7-13-23-20(17)24-18/h10-11,16,19,26H,3-9,12-15H2,1-2H3,(H,23,24)(H,27,28)/t19-/m0/s1
InChIKeyJODDURWFYUYUGT-IBGZPJMESA-N
XLogP2.79
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[(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
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
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
(3S)-3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 139481324
3-amino-5-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]pentan-2-one
CID 174152834
(3R)-1-N-(2-methoxyethyl)-1-N-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]pentane-1,3-diamine
CID 155277721
2-(diethylcarbamoylamino)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483447
(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
4-[2-(2-methylpentoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 178062199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid (CID 150712245) is (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid is CCC(CC)C(=O)ON(CCCCc1ccc2c(n1)NCCC2)[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
The InChIKey is JODDURWFYUYUGT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O5/c1-3-16(4-2)22(29)30-25(19(12-15-26)21(27)28)14-6-5-9-18-11-10-17-8-7-13-23-20(17)24-18/h10-11,16,19,26H,3-9,12-15H2,1-2H3,(H,23,24)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid has a molecular weight of 421.54 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-ethylbutanoyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 150712245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).