methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate

C25H36N2O5 — CID 142647172

IUPACmethyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate
SMILESCOC(=O)C(N)(Cc1ccc2c(c1)CCCC2)C(=O)C1(NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C25H36N2O5/c1-23(2,3)32-22(30)27-24(13-7-8-14-24)20(28)25(26,21(29)31-4)16-17-11-12-18-9-5-6-10-19(18)15-17/h11-12,15H,5-10,13-14,16,26H2,1-4H3,(H,27,30)
InChIKeyXAEJQXGBTRWWBO-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.38
Rot. Bonds6

About methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate

methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate (PubChem CID 142647172) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate
PubChem CID142647172
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Namemethyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate
SMILESCOC(=O)C(N)(Cc1ccc2c(c1)CCCC2)C(=O)C1(NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C25H36N2O5/c1-23(2,3)32-22(30)27-24(13-7-8-14-24)20(28)25(26,21(29)31-4)16-17-11-12-18-9-5-6-10-19(18)15-17/h11-12,15H,5-10,13-14,16,26H2,1-4H3,(H,27,30)
InChIKeyXAEJQXGBTRWWBO-UHFFFAOYSA-N
XLogP3.38
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate with MolForge

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Related Compounds

methyl 7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 67806787
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103173
methyl 2-[[5-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-4-methylpentanoate
CID 138964555
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
tert-butyl carbamate;5,6,7,8-tetrahydronaphthalen-2-ylmethanol
CID 143068293
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
tert-butyl N-(5-amino-1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 177368501
3,3-dimethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-amine
CID 116925103

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate?
The IUPAC name of methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate (CID 142647172) is methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate?
The canonical SMILES for methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate is COC(=O)C(N)(Cc1ccc2c(c1)CCCC2)C(=O)C1(NC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate?
The InChIKey is XAEJQXGBTRWWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-23(2,3)32-22(30)27-24(13-7-8-14-24)20(28)25(26,21(29)31-4)16-17-11-12-18-9-5-6-10-19(18)15-17/h11-12,15H,5-10,13-14,16,26H2,1-4H3,(H,27,30).
What are the key properties of methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate?
methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate has a molecular weight of 444.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate is sourced from PubChem (CID 142647172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).