methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate

C18H30N2O5 — CID 10522090

IUPACmethyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
SMILESC=CCCN(CC(=O)OC)C(=O)CN(CCC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-7-9-11-19(14-16(22)24-6)15(21)13-20(12-10-8-2)17(23)25-18(3,4)5/h7-8H,1-2,9-14H2,3-6H3
InChIKeyWPVHIBSWCQNMGY-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.38
Rot. Bonds10

About methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate

methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate (PubChem CID 10522090) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
PubChem CID10522090
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Namemethyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
SMILESC=CCCN(CC(=O)OC)C(=O)CN(CCC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O5/c1-7-9-11-19(14-16(22)24-6)15(21)13-20(12-10-8-2)17(23)25-18(3,4)5/h7-8H,1-2,9-14H2,3-6H3
InChIKeyWPVHIBSWCQNMGY-UHFFFAOYSA-N
XLogP2.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, byt-3-en-1-yl ester
CID 91722432
tert-butyl (2S,6Z)-4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 11449789
Boc-N(allyl)Ala-N(allyl)Gly-OMe
CID 11772180
Methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-enylamino]acetate
CID 86171455
Ethyl 2-[(but-3-en-1-yl)[(tert-butoxy)carbonyl]amino]acetate
CID 89389928
2-[(But-3-en-1-yl)[(tert-butoxy)carbonyl]amino]acetic acid
CID 91621069
Methyl 2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 141436811
[2-[But-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethaneperoxoate
CID 167144852
tert-butyl (7E)-4-(2-methoxy-2-oxoethyl)-3-oxo-5,6,9,10-tetrahydro-2H-1,4-diazecine-1-carboxylate
CID 10544119
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-prop-1-enyl]amino]acetyl]-prop-2-enylamino]acetate
CID 10592229
Ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetate
CID 10593261
tert-butyl (6Z)-3-oxo-4-(2-oxo-2-propan-2-yloxyethyl)-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
CID 10639836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate (CID 10522090) is methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate is C=CCCN(CC(=O)OC)C(=O)CN(CCC=C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?
The InChIKey is WPVHIBSWCQNMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-7-9-11-19(14-16(22)24-6)15(21)13-20(12-10-8-2)17(23)25-18(3,4)5/h7-8H,1-2,9-14H2,3-6H3.
What are the key properties of methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate?
methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate has a molecular weight of 354.45 g/mol, XLogP of 2.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[but-3-enyl-[2-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 10522090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).