methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate

C21H30N2O4 — CID 102372502

IUPACmethyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate
SMILESCOC(=O)[C@]1(N)CCCc2cc3c(cc21)[C@@H](NC(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(25)23-17-9-5-7-13-11-14-8-6-10-21(22,18(24)26-4)16(14)12-15(13)17/h11-12,17H,5-10,22H2,1-4H3,(H,23,25)/t17-,21-/m0/s1
InChIKeyACBBWWUPPDRUCY-UWJYYQICSA-N
MW374.48 g/mol
LogP3.25
Rot. Bonds2

About methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate

methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate (PubChem CID 102372502) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate
PubChem CID102372502
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate
SMILESCOC(=O)[C@]1(N)CCCc2cc3c(cc21)[C@@H](NC(=O)OC(C)(C)C)CCC3
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(25)23-17-9-5-7-13-11-14-8-6-10-21(22,18(24)26-4)16(14)12-15(13)17/h11-12,17H,5-10,22H2,1-4H3,(H,23,25)/t17-,21-/m0/s1
InChIKeyACBBWWUPPDRUCY-UWJYYQICSA-N
XLogP3.25
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate?
The IUPAC name of methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate (CID 102372502) is methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate.
What is the SMILES notation for methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate?
The canonical SMILES for methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate is COC(=O)[C@]1(N)CCCc2cc3c(cc21)[C@@H](NC(=O)OC(C)(C)C)CCC3.
What is the InChIKey of methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate?
The InChIKey is ACBBWWUPPDRUCY-UWJYYQICSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2,3)27-19(25)23-17-9-5-7-13-11-14-8-6-10-21(22,18(24)26-4)16(14)12-15(13)17/h11-12,17H,5-10,22H2,1-4H3,(H,23,25)/t17-,21-/m0/s1.
What are the key properties of methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate?
methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8S)-1-amino-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylate is sourced from PubChem (CID 102372502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).