2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate

C25H30N2O8 — CID 158664122

IUPAC2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
SMILESCC(CNC(=O)OCCOC(=O)Cc1ccccc1)CC(=O)OCCOC(=O)Nc1ccccc1
InChIInChI=1S/C25H30N2O8/c1-19(16-22(28)32-13-15-35-25(31)27-21-10-6-3-7-11-21)18-26-24(30)34-14-12-33-23(29)17-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3,(H,26,30)(H,27,31)
InChIKeyQNWQPMXLMDRNAZ-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.32
Rot. Bonds13

About 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate

2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate (PubChem CID 158664122) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate.

Molecular Properties

Compound Name2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
PubChem CID158664122
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
SMILESCC(CNC(=O)OCCOC(=O)Cc1ccccc1)CC(=O)OCCOC(=O)Nc1ccccc1
InChIInChI=1S/C25H30N2O8/c1-19(16-22(28)32-13-15-35-25(31)27-21-10-6-3-7-11-21)18-26-24(30)34-14-12-33-23(29)17-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3,(H,26,30)(H,27,31)
InChIKeyQNWQPMXLMDRNAZ-UHFFFAOYSA-N
XLogP3.32
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate
CID 158604794
2-(phenylcarbamoyloxy)ethyl 4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate
CID 158664121
2,3-bis(phenylcarbamoyloxy)propyl N-phenylcarbamate;1-(phenylcarbamoyloxy)propan-2-yl 3-methyl-4-[1-(2-phenylacetyl)oxypropan-2-yloxycarbonylamino]butanoate
CID 158604793
3-methylbutyl N-phenylcarbamate
CID 69480810
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
CID 118167943
3-methylbutyl 2-phenylacetate
CID 7600
2-ethoxyethyl N-phenylcarbamate
CID 4101389
2-acetamidoethyl 2-phenylacetate
CID 139889118
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
3-hydroxybutyl N-benzylcarbamate
CID 142744474
4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
CID 114929069

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate?
The IUPAC name of 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate (CID 158664122) is 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate.
What is the SMILES notation for 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate?
The canonical SMILES for 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate is CC(CNC(=O)OCCOC(=O)Cc1ccccc1)CC(=O)OCCOC(=O)Nc1ccccc1.
What is the InChIKey of 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate?
The InChIKey is QNWQPMXLMDRNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-19(16-22(28)32-13-15-35-25(31)27-21-10-6-3-7-11-21)18-26-24(30)34-14-12-33-23(29)17-20-8-4-2-5-9-20/h2-11,19H,12-18H2,1H3,(H,26,30)(H,27,31).
What are the key properties of 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate?
2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate has a molecular weight of 486.52 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoyloxy)ethyl 3-methyl-4-[2-(2-phenylacetyl)oxyethoxycarbonylamino]butanoate is sourced from PubChem (CID 158664122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).