[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate

C27H53N3O15P2 — CID 90891439

IUPAC[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)COOCCNC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCNC(=O)NC(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C15H27NO6.C12H26N2O9P2/c1-6-15(4,5)13(17)19-9-10-20-14(18)16-7-8-21-22-11-12(2)3;1-4-12(2,3)10(15)23-6-5-13-11(16)14-9(7-24(17,18)19)8-25(20,21)22/h2,6-11H2,1,3-5H3,(H,16,18);9H,4-8H2,1-3H3,(H2,13,14,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyHUAMFGNSGOZHRV-UHFFFAOYSA-N
MW721.67 g/mol
LogP2.21
Rot. Bonds21

About [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate

[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate (PubChem CID 90891439) has the molecular formula C27H53N3O15P2 and a molecular weight of 721.67 g/mol. Its IUPAC name is [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
PubChem CID90891439
Molecular FormulaC27H53N3O15P2
Molecular Weight721.67 g/mol
Exact Mass721.30
IUPAC Name[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)COOCCNC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCNC(=O)NC(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C15H27NO6.C12H26N2O9P2/c1-6-15(4,5)13(17)19-9-10-20-14(18)16-7-8-21-22-11-12(2)3;1-4-12(2,3)10(15)23-6-5-13-11(16)14-9(7-24(17,18)19)8-25(20,21)22/h2,6-11H2,1,3-5H3,(H,16,18);9H,4-8H2,1-3H3,(H2,13,14,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyHUAMFGNSGOZHRV-UHFFFAOYSA-N
XLogP2.21
TPSA265.58 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate
CID 59270009
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
CID 58715900
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 123668561
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-[(2S)-2-acetyl-2-ethyl-4-(2-hydroxyethoxycarbonyl)-4,6,6-trimethyl-7-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]-7-oxoheptoxy]ethylphosphonic acid
CID 126492984

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate (CID 90891439) is [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate is C=C(C)COOCCNC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCNC(=O)NC(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is HUAMFGNSGOZHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6.C12H26N2O9P2/c1-6-15(4,5)13(17)19-9-10-20-14(18)16-7-8-21-22-11-12(2)3;1-4-12(2,3)10(15)23-6-5-13-11(16)14-9(7-24(17,18)19)8-25(20,21)22/h2,6-11H2,1,3-5H3,(H,16,18);9H,4-8H2,1-3H3,(H2,13,14,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate?
[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 721.67 g/mol, XLogP of 2.21, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90891439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).