2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid

C21H30N2O8 — CID 175315405

IUPAC2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)COOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H30N2O8/c1-21(2,3)30-20(28)23-13-9-5-4-8-12-22-17(24)14-29-31-19(27)16-11-7-6-10-15(16)18(25)26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,22,24)(H,23,28)(H,25,26)
InChIKeyCEBHGQSIEITCEL-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.67
Rot. Bonds12

About 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid

2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid (PubChem CID 175315405) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid
PubChem CID175315405
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)COOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H30N2O8/c1-21(2,3)30-20(28)23-13-9-5-4-8-12-22-17(24)14-29-31-19(27)16-11-7-6-10-15(16)18(25)26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,22,24)(H,23,28)(H,25,26)
InChIKeyCEBHGQSIEITCEL-UHFFFAOYSA-N
XLogP2.67
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid
CID 121411043
dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
CID 155982391
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid?
The IUPAC name of 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid (CID 175315405) is 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid.
What is the SMILES notation for 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid?
The canonical SMILES for 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid is CC(C)(C)OC(=O)NCCCCCCNC(=O)COOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid?
The InChIKey is CEBHGQSIEITCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-21(2,3)30-20(28)23-13-9-5-4-8-12-22-17(24)14-29-31-19(27)16-11-7-6-10-15(16)18(25)26/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,22,24)(H,23,28)(H,25,26).
What are the key properties of 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid?
2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid has a molecular weight of 438.48 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid is sourced from PubChem (CID 175315405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).