11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid

C22H42N2O5 — CID 171702838

IUPAC11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42N2O5/c1-22(2,3)29-21(28)24-18-14-10-11-15-19(25)23-17-13-9-7-5-4-6-8-12-16-20(26)27/h4-18H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyYZDFRYWVWQFHCM-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.78
Rot. Bonds17

About 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid

11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid (PubChem CID 171702838) has the molecular formula C22H42N2O5 and a molecular weight of 414.59 g/mol. Its IUPAC name is 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid.

Molecular Properties

Compound Name11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
PubChem CID171702838
Molecular FormulaC22H42N2O5
Molecular Weight414.59 g/mol
Exact Mass414.31
IUPAC Name11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42N2O5/c1-22(2,3)29-21(28)24-18-14-10-11-15-19(25)23-17-13-9-7-5-4-6-8-12-16-20(26)27/h4-18H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)
InChIKeyYZDFRYWVWQFHCM-UHFFFAOYSA-N
XLogP4.78
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493

Frequently Asked Questions

What is the IUPAC name of 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid?
The IUPAC name of 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid (CID 171702838) is 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid.
What is the SMILES notation for 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid?
The canonical SMILES for 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid is CC(C)(C)OC(=O)NCCCCCC(=O)NCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid?
The InChIKey is YZDFRYWVWQFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O5/c1-22(2,3)29-21(28)24-18-14-10-11-15-19(25)23-17-13-9-7-5-4-6-8-12-16-20(26)27/h4-18H2,1-3H3,(H,23,25)(H,24,28)(H,26,27).
What are the key properties of 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid?
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid has a molecular weight of 414.59 g/mol, XLogP of 4.78, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid is sourced from PubChem (CID 171702838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).