tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate

C23H37N3O4 — CID 69157433

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC1CCCc2cccnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O4/c1-22(2,3)29-20(27)18(26-21(28)30-23(4,5)6)13-9-14-24-17-12-7-10-16-11-8-15-25-19(16)17/h8,11,15,17-18,24H,7,9-10,12-14H2,1-6H3,(H,26,28)/t17?,18-/m0/s1
InChIKeyBNLPSRYEILAMDF-ZVAWYAOSSA-N
MW419.57 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate (PubChem CID 69157433) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
PubChem CID69157433
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC1CCCc2cccnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O4/c1-22(2,3)29-20(27)18(26-21(28)30-23(4,5)6)13-9-14-24-17-12-7-10-16-11-8-15-25-19(16)17/h8,11,15,17-18,24H,7,9-10,12-14H2,1-6H3,(H,26,28)/t17?,18-/m0/s1
InChIKeyBNLPSRYEILAMDF-ZVAWYAOSSA-N
XLogP4.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate with MolForge

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Related Compounds

tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567
5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentyl N-tert-butylcarbamate
CID 91500558
5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentan-1-ol
CID 107316747
tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate
CID 107252998
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-methylcarbamate
CID 107245083
N-(3-ethoxypropyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 79080293
N-hex-5-ynyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 114158536
N'-(5,6,7,8-tetrahydroquinolin-8-yl)hexane-1,6-diamine
CID 142667915
5-pyridin-2-yl-1-N-(5,6,7,8-tetrahydroquinolin-8-yl)pentane-1,4-diamine
CID 154305094
3-methyl-4-(5,6,7,8-tetrahydroquinolin-8-ylamino)butan-1-ol
CID 79080089
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-ethylcarbamate
CID 107245384
tert-butyl (7S)-8-oxo-8-(pyridin-2-ylmethylamino)-7-(5,6,7,8-tetrahydroquinolin-8-ylamino)octanoate
CID 158127617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate (CID 69157433) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCNC1CCCc2cccnc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate?
The InChIKey is BNLPSRYEILAMDF-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-22(2,3)29-20(27)18(26-21(28)30-23(4,5)6)13-9-14-24-17-12-7-10-16-11-8-15-25-19(16)17/h8,11,15,17-18,24H,7,9-10,12-14H2,1-6H3,(H,26,28)/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate has a molecular weight of 419.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate is sourced from PubChem (CID 69157433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).