(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate

C23H36N2O8 — CID 174263095

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate
SMILESCC(=O)NC(C(=O)NCC(C)(C)C(=O)OCc1oc(=O)oc1C)[C@@H](C)OCC1CCCCC1
InChIInChI=1S/C23H36N2O8/c1-14-18(33-22(29)32-14)12-31-21(28)23(4,5)13-24-20(27)19(25-16(3)26)15(2)30-11-17-9-7-6-8-10-17/h15,17,19H,6-13H2,1-5H3,(H,24,27)(H,25,26)/t15-,19?/m1/s1
InChIKeyPSVKLHTTZPEJRA-NYRJJRHWSA-N
MW468.55 g/mol
LogP2.22
Rot. Bonds11

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate (PubChem CID 174263095) has the molecular formula C23H36N2O8 and a molecular weight of 468.55 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate
PubChem CID174263095
Molecular FormulaC23H36N2O8
Molecular Weight468.55 g/mol
Exact Mass468.25
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate
SMILESCC(=O)NC(C(=O)NCC(C)(C)C(=O)OCc1oc(=O)oc1C)[C@@H](C)OCC1CCCCC1
InChIInChI=1S/C23H36N2O8/c1-14-18(33-22(29)32-14)12-31-21(28)23(4,5)13-24-20(27)19(25-16(3)26)15(2)30-11-17-9-7-6-8-10-17/h15,17,19H,6-13H2,1-5H3,(H,24,27)(H,25,26)/t15-,19?/m1/s1
InChIKeyPSVKLHTTZPEJRA-NYRJJRHWSA-N
XLogP2.22
TPSA137.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-3-(cyclopentylmethoxy)-N-methylbutanamide
CID 164605032
acetic acid;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(cyclohexylmethyl)carbamate
CID 69176768
cyclohexylmethyl (2R)-2-[[2-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoyl]amino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
CID 134483093
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethyl-5-oxohexanoate
CID 162724784
2-acetamido-3-(2-cyclohexylethoxy)-N-methylbutanamide
CID 164604698
3-(cycloheptylmethoxy)-N-methyl-2-(2-methylpropanoylamino)butanamide
CID 171593836
2-acetamido-N-methyl-3-(oxan-4-ylmethoxy)butanamide;ethane
CID 164604737
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]acetamide
CID 170755642
3-(cyclopentylmethoxy)-N-methyl-2-(2-methylpropanoylamino)butanamide
CID 171594077
2-acetamido-3-[(4,4-dimethylcyclohexyl)methoxy]-N-methylbutanamide
CID 174329363
N-[3-(cyclohexylmethoxy)-1-(2-formylpiperidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 170758965
N-[1,3-bis(cyclohexylmethoxy)butan-2-yl]acetamide
CID 164604144

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate (CID 174263095) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate is CC(=O)NC(C(=O)NCC(C)(C)C(=O)OCc1oc(=O)oc1C)[C@@H](C)OCC1CCCCC1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate?
The InChIKey is PSVKLHTTZPEJRA-NYRJJRHWSA-N. The full InChI is InChI=1S/C23H36N2O8/c1-14-18(33-22(29)32-14)12-31-21(28)23(4,5)13-24-20(27)19(25-16(3)26)15(2)30-11-17-9-7-6-8-10-17/h15,17,19H,6-13H2,1-5H3,(H,24,27)(H,25,26)/t15-,19?/m1/s1.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate has a molecular weight of 468.55 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 3-[[(3R)-2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 174263095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).