methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate

C20H36N2O5 — CID 162414318

IUPACmethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate
SMILESC=CCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C20H36N2O5/c1-6-7-8-9-10-11-12-13-14-16(18(24)21-15-17(23)26-5)22-19(25)27-20(2,3)4/h6,16H,1,7-15H2,2-5H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyDCKZHMLZAIEPRN-MRXNPFEDSA-N
MW384.52 g/mol
LogP3.48
Rot. Bonds13

About methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate

methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate (PubChem CID 162414318) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate
PubChem CID162414318
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Namemethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate
SMILESC=CCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C20H36N2O5/c1-6-7-8-9-10-11-12-13-14-16(18(24)21-15-17(23)26-5)22-19(25)27-20(2,3)4/h6,16H,1,7-15H2,2-5H3,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyDCKZHMLZAIEPRN-MRXNPFEDSA-N
XLogP3.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[(Z)-6-(tridecanoylamino)hex-5-enoyl]amino]acetate
CID 44589409
(z)-N-(hexadec-9-enoyl)alanine methyl ester
CID 145949512
sodium (2S)-2-[[(Z)-16-[[2-(methylamino)-2-oxoacetyl]amino]hexadec-11-enoyl]amino]propanoate
CID 155559373
Boc-Val-Leu-D-Gly(allyl)-OMe
CID 10527135
[Allyl-(2-tert-butoxycarbonylamino-pent-4-enoyl)amino]acetic acid methyl ester
CID 15235394
Nalpha,Nepsilon-di-t-butoxycarbonyl-delta-fluoro-epsilon-vinyllysyl-L-alanine t-butyl ester
CID 86742036
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 (2s,9z)-2-(t-butoxycarbonylamino)-octadec-9-enoate
CID 129725220
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoate
CID 154543246
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
methyl 2-[(3S,7R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-7-prop-2-enylazepan-1-yl]acetate
CID 10593259
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 15703156

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate (CID 162414318) is methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate is C=CCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate?
The InChIKey is DCKZHMLZAIEPRN-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-6-7-8-9-10-11-12-13-14-16(18(24)21-15-17(23)26-5)22-19(25)27-20(2,3)4/h6,16H,1,7-15H2,2-5H3,(H,21,24)(H,22,25)/t16-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate?
methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate has a molecular weight of 384.52 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-11-enoyl]amino]acetate is sourced from PubChem (CID 162414318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).