[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H36N2O5 — CID 8947692

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36N2O5/c1-14(28-18(25)6-5-7-23-20(27)29-21(2,3)4)19(26)24-22-11-15-8-16(12-22)10-17(9-15)13-22/h14-17H,5-13H2,1-4H3,(H,23,27)(H,24,26)/t14-,15?,16?,17?,22?/m1/s1
InChIKeyBNNGZAVAUFPYPQ-XSXQVXRUSA-N
MW408.54 g/mol
LogP3.31
Rot. Bonds7

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8947692) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8947692
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H36N2O5/c1-14(28-18(25)6-5-7-23-20(27)29-21(2,3)4)19(26)24-22-11-15-8-16(12-22)10-17(9-15)13-22/h14-17H,5-13H2,1-4H3,(H,23,27)(H,24,26)/t14-,15?,16?,17?,22?/m1/s1
InChIKeyBNNGZAVAUFPYPQ-XSXQVXRUSA-N
XLogP3.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950815
tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84557446
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 154763430
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635279
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8994150
tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate
CID 164762963
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947532
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8923092

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8947692) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C[C@@H](OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is BNNGZAVAUFPYPQ-XSXQVXRUSA-N. The full InChI is InChI=1S/C22H36N2O5/c1-14(28-18(25)6-5-7-23-20(27)29-21(2,3)4)19(26)24-22-11-15-8-16(12-22)10-17(9-15)13-22/h14-17H,5-13H2,1-4H3,(H,23,27)(H,24,26)/t14-,15?,16?,17?,22?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 408.54 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8947692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).