methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate

C15H24N2O4 — CID 175969696

IUPACmethyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)OC12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C15H24N2O4/c1-9(12(18)20-2)17-13(19)21-15-6-10-3-11(7-15)5-14(16,4-10)8-15/h9-11H,3-8,16H2,1-2H3,(H,17,19)/t9-,10?,11?,14?,15?/m0/s1
InChIKeyAVMUAOZRUPTWGS-BQTHKGAZSA-N
MW296.37 g/mol
LogP1.32
Rot. Bonds3

About methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate

methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate (PubChem CID 175969696) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate
PubChem CID175969696
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)OC12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C15H24N2O4/c1-9(12(18)20-2)17-13(19)21-15-6-10-3-11(7-15)5-14(16,4-10)8-15/h9-11H,3-8,16H2,1-2H3,(H,17,19)/t9-,10?,11?,14?,15?/m0/s1
InChIKeyAVMUAOZRUPTWGS-BQTHKGAZSA-N
XLogP1.32
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate
CID 11141631
methyl 2-[[2-[3-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-2-oxoethyl]-1-adamantyl]acetyl]amino]propanoate
CID 4303271
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
methyl (3-nitro-1-adamantyl) carbonate
CID 22463558
3-aminoadamantane-1-carboxamide
CID 67083536
[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
CID 146177999
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
CID 54181977
methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
CID 19564429

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate (CID 175969696) is methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate is COC(=O)[C@H](C)NC(=O)OC12CC3CC(CC(N)(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate?
The InChIKey is AVMUAOZRUPTWGS-BQTHKGAZSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-9(12(18)20-2)17-13(19)21-15-6-10-3-11(7-15)5-14(16,4-10)8-15/h9-11H,3-8,16H2,1-2H3,(H,17,19)/t9-,10?,11?,14?,15?/m0/s1.
What are the key properties of methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate?
methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate has a molecular weight of 296.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-amino-1-adamantyl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175969696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).