tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C23H40N4O3 — CID 139473961

IUPACtert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C23H40N4O3/c1-23(2,3)30-22(28)20(24)12-15-27(16-17-29-4)14-6-5-9-19-11-10-18-8-7-13-25-21(18)26-19/h10-11,20H,5-9,12-17,24H2,1-4H3,(H,25,26)
InChIKeyMCMOBWCPGCWZTI-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.77
Rot. Bonds12

About tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 139473961) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
PubChem CID139473961
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Nametert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C23H40N4O3/c1-23(2,3)30-22(28)20(24)12-15-27(16-17-29-4)14-6-5-9-19-11-10-18-8-7-13-25-21(18)26-19/h10-11,20H,5-9,12-17,24H2,1-4H3,(H,25,26)
InChIKeyMCMOBWCPGCWZTI-UHFFFAOYSA-N
XLogP2.77
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate with MolForge

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Related Compounds

(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
(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
(2S)-2-amino-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;hydrochloride
CID 139464190
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)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-methylpyrazol-3-yl)amino]butanoic acid
CID 139463522
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)butanoic acid
CID 139463993
(2S)-2-amino-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid;ethane;methane;N-methylethanimine
CID 166106708
4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate
CID 162049164
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-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[4,3-d]pyrimidin-4-ylamino)butanoic acid
CID 169428843
2-(isoquinolin-1-ylamino)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The IUPAC name of tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (CID 139473961) is tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.
What is the SMILES notation for tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The canonical SMILES for tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
The InChIKey is MCMOBWCPGCWZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-23(2,3)30-22(28)20(24)12-15-27(16-17-29-4)14-6-5-9-19-11-10-18-8-7-13-25-21(18)26-19/h10-11,20H,5-9,12-17,24H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?
tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 420.60 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 139473961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).