1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate

C18H25NO4 — CID 75982869

IUPAC1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
SMILESNC(CCC(=O)OC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c19-16(18(21)22-13-14-7-3-1-4-8-14)11-12-17(20)23-15-9-5-2-6-10-15/h1,3-4,7-8,15-16H,2,5-6,9-13,19H2
InChIKeyZWUGUWHAFKGMIH-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.71
Rot. Bonds7

About 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate

1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate (PubChem CID 75982869) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
PubChem CID75982869
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
SMILESNC(CCC(=O)OC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c19-16(18(21)22-13-14-7-3-1-4-8-14)11-12-17(20)23-15-9-5-2-6-10-15/h1,3-4,7-8,15-16H,2,5-6,9-13,19H2
InChIKeyZWUGUWHAFKGMIH-UHFFFAOYSA-N
XLogP2.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl 4-amino-4-phenylbutanoate
CID 61279831
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
cyclohexyl 4-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 69185769
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
cyclobutyl (4S)-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 177124623
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclododecyl 4-phenylbutanoate
CID 23159480
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
benzyl (2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoate
CID 70890702
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate?
The IUPAC name of 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate (CID 75982869) is 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate is NC(CCC(=O)OC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate?
The InChIKey is ZWUGUWHAFKGMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c19-16(18(21)22-13-14-7-3-1-4-8-14)11-12-17(20)23-15-9-5-2-6-10-15/h1,3-4,7-8,15-16H,2,5-6,9-13,19H2.
What are the key properties of 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate?
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate has a molecular weight of 319.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate is sourced from PubChem (CID 75982869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).