methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate

C21H40N2O5 — CID 11025778

IUPACmethyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O5/c1-17(23-20(26)28-21(2,3)4)19(25)22-16-14-12-10-8-6-7-9-11-13-15-18(24)27-5/h17H,6-16H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyJOYHYVUTUUNIJJ-KRWDZBQOSA-N
MW400.56 g/mol
LogP4.09
Rot. Bonds14

About methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate

methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate (PubChem CID 11025778) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate.

Molecular Properties

Compound Namemethyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
PubChem CID11025778
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Namemethyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O5/c1-17(23-20(26)28-21(2,3)4)19(25)22-16-14-12-10-8-6-7-9-11-13-15-18(24)27-5/h17H,6-16H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyJOYHYVUTUUNIJJ-KRWDZBQOSA-N
XLogP4.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate?
The IUPAC name of methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate (CID 11025778) is methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate.
What is the SMILES notation for methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate?
The canonical SMILES for methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate is COC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate?
The InChIKey is JOYHYVUTUUNIJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-17(23-20(26)28-21(2,3)4)19(25)22-16-14-12-10-8-6-7-9-11-13-15-18(24)27-5/h17H,6-16H2,1-5H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate?
methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate has a molecular weight of 400.56 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate is sourced from PubChem (CID 11025778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).