11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid

C20H37NO6 — CID 10500427

IUPAC11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
SMILESCOC(=O)CCN(CCCCCCCCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO6/c1-20(2,3)27-19(25)21(16-14-18(24)26-4)15-12-10-8-6-5-7-9-11-13-17(22)23/h5-16H2,1-4H3,(H,22,23)
InChIKeyIKCTXBYWPXZIOH-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.38
Rot. Bonds14

About 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid

11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid (PubChem CID 10500427) has the molecular formula C20H37NO6 and a molecular weight of 387.52 g/mol. Its IUPAC name is 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
PubChem CID10500427
Molecular FormulaC20H37NO6
Molecular Weight387.52 g/mol
Exact Mass387.26
IUPAC Name11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
SMILESCOC(=O)CCN(CCCCCCCCCCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO6/c1-20(2,3)27-19(25)21(16-14-18(24)26-4)15-12-10-8-6-5-7-9-11-13-17(22)23/h5-16H2,1-4H3,(H,22,23)
InChIKeyIKCTXBYWPXZIOH-UHFFFAOYSA-N
XLogP4.38
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid with MolForge

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Related Compounds

3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]decanoic acid
CID 10718218
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
5-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 102278114
methyl 3-[4-[(8-methoxy-8-oxooctyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 130187796

Frequently Asked Questions

What is the IUPAC name of 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid?
The IUPAC name of 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid (CID 10500427) is 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid.
What is the SMILES notation for 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid?
The canonical SMILES for 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid is COC(=O)CCN(CCCCCCCCCCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid?
The InChIKey is IKCTXBYWPXZIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO6/c1-20(2,3)27-19(25)21(16-14-18(24)26-4)15-12-10-8-6-5-7-9-11-13-17(22)23/h5-16H2,1-4H3,(H,22,23).
What are the key properties of 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid?
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid has a molecular weight of 387.52 g/mol, XLogP of 4.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid is sourced from PubChem (CID 10500427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).