2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate

C28H40N2O8 — CID 122597571

IUPAC2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(CC)COC(=O)C=C)c1
InChIInChI=1S/C28H40N2O8/c1-9-21(17-35-23(31)11-3)37-25(33)29-27(5,6)19-14-13-15-20(16-19)28(7,8)30-26(34)38-22(10-2)18-36-24(32)12-4/h11-16,21-22H,3-4,9-10,17-18H2,1-2,5-8H3,(H,29,33)(H,30,34)
InChIKeyNFPWCLOONGBHFY-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.62
Rot. Bonds14

About 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate

2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate (PubChem CID 122597571) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
PubChem CID122597571
Molecular FormulaC28H40N2O8
Molecular Weight532.63 g/mol
Exact Mass532.28
IUPAC Name2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(CC)COC(=O)C=C)c1
InChIInChI=1S/C28H40N2O8/c1-9-21(17-35-23(31)11-3)37-25(33)29-27(5,6)19-14-13-15-20(16-19)28(7,8)30-26(34)38-22(10-2)18-36-24(32)12-4/h11-16,21-22H,3-4,9-10,17-18H2,1-2,5-8H3,(H,29,33)(H,30,34)
InChIKeyNFPWCLOONGBHFY-UHFFFAOYSA-N
XLogP4.62
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
CID 15734519
2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate
CID 122597647
2-(2-methylpentan-2-ylcarbamoyloxy)butyl prop-2-enoate
CID 122555494
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569
2-[(4-methylsulfanylphenyl)carbamoyloxy]butyl prop-2-enoate
CID 68545764
butan-2-yl N-[2-(3-methylphenyl)propan-2-yl]carbamate
CID 20658639
propan-2-yl N-[2-(3-ethenylphenyl)propan-2-yl]carbamate
CID 141340360
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-3-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139759670
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-4-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]butyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917556
[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139530551
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
CID 89212097
2-methoxypropyl N-[2-[3-(2-acetamidopropan-2-yl)phenyl]propan-2-yl]carbamate
CID 59102822

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
The IUPAC name of 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate (CID 122597571) is 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate.
What is the SMILES notation for 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
The canonical SMILES for 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate is C=CC(=O)OCC(CC)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(CC)COC(=O)C=C)c1.
What is the InChIKey of 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
The InChIKey is NFPWCLOONGBHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O8/c1-9-21(17-35-23(31)11-3)37-25(33)29-27(5,6)19-14-13-15-20(16-19)28(7,8)30-26(34)38-22(10-2)18-36-24(32)12-4/h11-16,21-22H,3-4,9-10,17-18H2,1-2,5-8H3,(H,29,33)(H,30,34).
What are the key properties of 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate?
2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate has a molecular weight of 532.63 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(1-prop-2-enoyloxybutan-2-yloxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate is sourced from PubChem (CID 122597571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).