[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate

C21H32N4O8 — CID 87744748

IUPAC[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCC(COC(=O)/C=C(/C)N)(COC(=O)/C=C(/C)N)COC(=O)/C=C(/C)N
InChIInChI=1S/C21H32N4O8/c1-13(22)5-17(26)30-9-21(10-31-18(27)6-14(2)23,11-32-19(28)7-15(3)24)12-33-20(29)8-16(4)25/h5-8H,9-12,22-25H2,1-4H3/b13-5-,14-6-,15-7-,16-8-
InChIKeyNLDBWHLHKJSWPU-XKDJMTFZSA-N
MW468.51 g/mol
LogP-0.40
Rot. Bonds12

About [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate

[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate (PubChem CID 87744748) has the molecular formula C21H32N4O8 and a molecular weight of 468.51 g/mol. Its IUPAC name is [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
PubChem CID87744748
Molecular FormulaC21H32N4O8
Molecular Weight468.51 g/mol
Exact Mass468.22
IUPAC Name[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCC(COC(=O)/C=C(/C)N)(COC(=O)/C=C(/C)N)COC(=O)/C=C(/C)N
InChIInChI=1S/C21H32N4O8/c1-13(22)5-17(26)30-9-21(10-31-18(27)6-14(2)23,11-32-19(28)7-15(3)24)12-33-20(29)8-16(4)25/h5-8H,9-12,22-25H2,1-4H3/b13-5-,14-6-,15-7-,16-8-
InChIKeyNLDBWHLHKJSWPU-XKDJMTFZSA-N
XLogP-0.40
TPSA209.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
CID 71334401
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052
[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate
CID 18533837
(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
CID 23256018
[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate
CID 59236824
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
decyl (Z)-3-aminobut-2-enoate
CID 86741101
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate
CID 141022171
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
2,6-diaminohepta-2,5-dien-4-one
CID 74377910

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate?
The IUPAC name of [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate (CID 87744748) is [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate.
What is the SMILES notation for [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate?
The canonical SMILES for [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OCC(COC(=O)/C=C(/C)N)(COC(=O)/C=C(/C)N)COC(=O)/C=C(/C)N.
What is the InChIKey of [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate?
The InChIKey is NLDBWHLHKJSWPU-XKDJMTFZSA-N. The full InChI is InChI=1S/C21H32N4O8/c1-13(22)5-17(26)30-9-21(10-31-18(27)6-14(2)23,11-32-19(28)7-15(3)24)12-33-20(29)8-16(4)25/h5-8H,9-12,22-25H2,1-4H3/b13-5-,14-6-,15-7-,16-8-.
What are the key properties of [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate?
[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate has a molecular weight of 468.51 g/mol, XLogP of -0.40, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 87744748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).