methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate

C16H26N2O5 — CID 15235394

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)CC(=O)OC
InChIInChI=1S/C16H26N2O5/c1-7-9-12(17-15(21)23-16(3,4)5)14(20)18(10-8-2)11-13(19)22-6/h7-8,12H,1-2,9-11H2,3-6H3,(H,17,21)
InChIKeyWTKPVXIMUKIOQH-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.64
Rot. Bonds8

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate (PubChem CID 15235394) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate
PubChem CID15235394
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)CC(=O)OC
InChIInChI=1S/C16H26N2O5/c1-7-9-12(17-15(21)23-16(3,4)5)14(20)18(10-8-2)11-13(19)22-6/h7-8,12H,1-2,9-11H2,3-6H3,(H,17,21)
InChIKeyWTKPVXIMUKIOQH-UHFFFAOYSA-N
XLogP1.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
Boc-D-N(allyl)Ala-Ala-OMe
CID 5471032
Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135
Methyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2,3,4,7-tetrahydro-2-oxo-1H-azepine-1-acetate
CID 15235395
(R)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 58169888
methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 102446174
[(2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-3-oxopropyl] pent-4-enoate
CID 141873294
Methyl 2-((4-tert-butoxy-2-((tert-butoxycarbonyl)amino)-4-oxobutanoyl)amino)-4-pentenoate
CID 382221
ethyl (2S)-2-[but-3-enyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-4-fluoro-4-methylpentanoate
CID 179041045
methyl (2S,5E,9S)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-2,3,4,7,8,9-hexahydro-1H-azecine-2-carboxylate
CID 11450214
methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
CID 134859019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate (CID 15235394) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate is C=CCC(NC(=O)OC(C)(C)C)C(=O)N(CC=C)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
The InChIKey is WTKPVXIMUKIOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-7-9-12(17-15(21)23-16(3,4)5)14(20)18(10-8-2)11-13(19)22-6/h7-8,12H,1-2,9-11H2,3-6H3,(H,17,21).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate has a molecular weight of 326.39 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl-prop-2-enylamino]acetate is sourced from PubChem (CID 15235394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).