3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid

C25H38N2O11 — CID 121411043

IUPAC3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid
SMILESCC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C25H38N2O11/c1-25(2,3)38-24(33)27-10-6-12-35-14-16-36-15-13-34-11-5-9-26-20(28)17-37-19-8-4-7-18(22(29)30)21(19)23(31)32/h4,7-8H,5-6,9-17H2,1-3H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32)
InChIKeyILCDOBOSRPCPKO-UHFFFAOYSA-N
MW542.58 g/mol
LogP1.93
Rot. Bonds19

About 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid

3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid (PubChem CID 121411043) has the molecular formula C25H38N2O11 and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid.

Molecular Properties

Compound Name3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid
PubChem CID121411043
Molecular FormulaC25H38N2O11
Molecular Weight542.58 g/mol
Exact Mass542.25
IUPAC Name3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid
SMILESCC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C25H38N2O11/c1-25(2,3)38-24(33)27-10-6-12-35-14-16-36-15-13-34-11-5-9-26-20(28)17-37-19-8-4-7-18(22(29)30)21(19)23(31)32/h4,7-8H,5-6,9-17H2,1-3H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32)
InChIKeyILCDOBOSRPCPKO-UHFFFAOYSA-N
XLogP1.93
TPSA178.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid with MolForge

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Related Compounds

dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
CID 155982391
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethyl]peroxycarbonylbenzoic acid
CID 175315405
tert-butyl N-[2-[3-[[2-(2-methoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918782
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918727
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 121448881
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid?
The IUPAC name of 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid (CID 121411043) is 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid.
What is the SMILES notation for 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid?
The canonical SMILES for 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid is CC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid?
The InChIKey is ILCDOBOSRPCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O11/c1-25(2,3)38-24(33)27-10-6-12-35-14-16-36-15-13-34-11-5-9-26-20(28)17-37-19-8-4-7-18(22(29)30)21(19)23(31)32/h4,7-8H,5-6,9-17H2,1-3H3,(H,26,28)(H,27,33)(H,29,30)(H,31,32).
What are the key properties of 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid?
3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid has a molecular weight of 542.58 g/mol, XLogP of 1.93, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid is sourced from PubChem (CID 121411043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).