methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C22H35N3O6 — CID 151671564

IUPACmethyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
SMILESCOC(=O)[C@H](CCO)N(CCCCc1ccc2c(n1)NCCC2)OC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O6/c1-22(2,3)30-21(28)31-25(18(12-15-26)20(27)29-4)14-6-5-9-17-11-10-16-8-7-13-23-19(16)24-17/h10-11,18,26H,5-9,12-15H2,1-4H3,(H,23,24)/t18-/m0/s1
InChIKeyQYQXQTPKEBMUOK-SFHVURJKSA-N
MW437.54 g/mol
LogP2.86
Rot. Bonds10

About methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 151671564) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
PubChem CID151671564
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Namemethyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
SMILESCOC(=O)[C@H](CCO)N(CCCCc1ccc2c(n1)NCCC2)OC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O6/c1-22(2,3)30-21(28)31-25(18(12-15-26)20(27)29-4)14-6-5-9-17-11-10-16-8-7-13-23-19(16)24-17/h10-11,18,26H,5-9,12-15H2,1-4H3,(H,23,24)/t18-/m0/s1
InChIKeyQYQXQTPKEBMUOK-SFHVURJKSA-N
XLogP2.86
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate 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
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139473676
(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
tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139473961
(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
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate
CID 174204825
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
tert-butyl (2S)-4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(ethenylamino)methylideneamino]butanoate;molecular hydrogen
CID 153342618
(2S)-4-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyloxy-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]amino]butanoic acid
CID 151418195
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The IUPAC name of 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) is methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is COC(=O)[C@H](CCO)N(CCCCc1ccc2c(n1)NCCC2)OC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The InChIKey is QYQXQTPKEBMUOK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-22(2,3)30-21(28)31-25(18(12-15-26)20(27)29-4)14-6-5-9-17-11-10-16-8-7-13-23-19(16)24-17/h10-11,18,26H,5-9,12-15H2,1-4H3,(H,23,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 437.54 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 151671564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).