12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid

C29H56N2O5 — CID 18512804

IUPAC12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H56N2O5/c1-5-6-7-8-9-13-16-19-22-25(31-28(35)36-29(2,3)4)27(34)30-24-21-18-15-12-10-11-14-17-20-23-26(32)33/h25H,5-24H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyJKNQUXIONCGHLI-UHFFFAOYSA-N
MW512.78 g/mol
LogP7.51
Rot. Bonds23

About 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid

12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid (PubChem CID 18512804) has the molecular formula C29H56N2O5 and a molecular weight of 512.78 g/mol. Its IUPAC name is 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid.

Molecular Properties

Compound Name12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
PubChem CID18512804
Molecular FormulaC29H56N2O5
Molecular Weight512.78 g/mol
Exact Mass512.42
IUPAC Name12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
SMILESCCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H56N2O5/c1-5-6-7-8-9-13-16-19-22-25(31-28(35)36-29(2,3)4)27(34)30-24-21-18-15-12-10-11-14-17-20-23-26(32)33/h25H,5-24H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)
InChIKeyJKNQUXIONCGHLI-UHFFFAOYSA-N
XLogP7.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299

Frequently Asked Questions

What is the IUPAC name of 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid?
The IUPAC name of 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid (CID 18512804) is 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid.
What is the SMILES notation for 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid?
The canonical SMILES for 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid is CCCCCCCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid?
The InChIKey is JKNQUXIONCGHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N2O5/c1-5-6-7-8-9-13-16-19-22-25(31-28(35)36-29(2,3)4)27(34)30-24-21-18-15-12-10-11-14-17-20-23-26(32)33/h25H,5-24H2,1-4H3,(H,30,34)(H,31,35)(H,32,33).
What are the key properties of 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid?
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid has a molecular weight of 512.78 g/mol, XLogP of 7.51, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid is sourced from PubChem (CID 18512804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).