[2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C20H33NO7 — CID 126547484

IUPAC[2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)[C@H](C)OCC(C)C(C)(O)CC
InChIInChI=1S/C20H33NO7/c1-8-16(22)27-12-19(6,13-28-17(23)9-2)21-18(24)15(5)26-11-14(4)20(7,25)10-3/h8-9,14-15,25H,1-2,10-13H2,3-7H3,(H,21,24)/t14?,15-,20?/m0/s1
InChIKeyJBEZELDQIMTBHO-CHWWFWEZSA-N
MW399.48 g/mol
LogP1.52
Rot. Bonds13

About [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 126547484) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID126547484
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name[2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)[C@H](C)OCC(C)C(C)(O)CC
InChIInChI=1S/C20H33NO7/c1-8-16(22)27-12-19(6,13-28-17(23)9-2)21-18(24)15(5)26-11-14(4)20(7,25)10-3/h8-9,14-15,25H,1-2,10-13H2,3-7H3,(H,21,24)/t14?,15-,20?/m0/s1
InChIKeyJBEZELDQIMTBHO-CHWWFWEZSA-N
XLogP1.52
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-2-[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]penta-1,4-dien-2-yloxycarbonylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 159512630
[2-[3-(2,2-dimethylbutanoylamino)propylcarbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 88566153
[2-[1,3-bis[hexyl(methyl)amino]propan-2-yloxycarbonylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 122416855
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 134426860
[2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 59460229
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
[3-ethyl-2-methyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 175965047
[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate
CID 155200525
2-(2-amino-2-ethylbutoxy)-N-tert-butylpropanamide
CID 64572079
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 126547484) is [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)[C@H](C)OCC(C)C(C)(O)CC.
What is the InChIKey of [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is JBEZELDQIMTBHO-CHWWFWEZSA-N. The full InChI is InChI=1S/C20H33NO7/c1-8-16(22)27-12-19(6,13-28-17(23)9-2)21-18(24)15(5)26-11-14(4)20(7,25)10-3/h8-9,14-15,25H,1-2,10-13H2,3-7H3,(H,21,24)/t14?,15-,20?/m0/s1.
What are the key properties of [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 399.48 g/mol, XLogP of 1.52, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-(3-hydroxy-2,3-dimethylpentoxy)propanoyl]amino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 126547484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).