2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid

C20H32N2O12 — CID 170239407

IUPAC2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
SMILESCC(OC(=O)C(C)OC(=O)NCCCCCCNC(=O)OC(C)C(=O)OC(C)C(=O)O)C(=O)O
InChIInChI=1S/C20H32N2O12/c1-11(15(23)24)31-17(27)13(3)33-19(29)21-9-7-5-6-8-10-22-20(30)34-14(4)18(28)32-12(2)16(25)26/h11-14H,5-10H2,1-4H3,(H,21,29)(H,22,30)(H,23,24)(H,25,26)
InChIKeyMTLOVWLTVPUGMV-UHFFFAOYSA-N
MW492.48 g/mol
LogP0.81
Rot. Bonds15

About 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid

2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid (PubChem CID 170239407) has the molecular formula C20H32N2O12 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
PubChem CID170239407
Molecular FormulaC20H32N2O12
Molecular Weight492.48 g/mol
Exact Mass492.20
IUPAC Name2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid
SMILESCC(OC(=O)C(C)OC(=O)NCCCCCCNC(=O)OC(C)C(=O)OC(C)C(=O)O)C(=O)O
InChIInChI=1S/C20H32N2O12/c1-11(15(23)24)31-17(27)13(3)33-19(29)21-9-7-5-6-8-10-22-20(30)34-14(4)18(28)32-12(2)16(25)26/h11-14H,5-10H2,1-4H3,(H,21,29)(H,22,30)(H,23,24)(H,25,26)
InChIKeyMTLOVWLTVPUGMV-UHFFFAOYSA-N
XLogP0.81
TPSA203.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid with MolForge

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Related Compounds

2-[3-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]-2,3-dimethylbutanoyl]oxypropanoic acid
CID 163617141
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
2-[2-[2-(2-methoxypropanoyloxy)propanoyloxy]propanoyloxy]propanoic acid
CID 89492748
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid
CID 174987207
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359
4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 90278241
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
N,N-dimethylmethanamine;3-(nonylcarbamoyloxy)butanoic acid
CID 173269465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid?
The IUPAC name of 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid (CID 170239407) is 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid.
What is the SMILES notation for 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid?
The canonical SMILES for 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid is CC(OC(=O)C(C)OC(=O)NCCCCCCNC(=O)OC(C)C(=O)OC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid?
The InChIKey is MTLOVWLTVPUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O12/c1-11(15(23)24)31-17(27)13(3)33-19(29)21-9-7-5-6-8-10-22-20(30)34-14(4)18(28)32-12(2)16(25)26/h11-14H,5-10H2,1-4H3,(H,21,29)(H,22,30)(H,23,24)(H,25,26).
What are the key properties of 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid?
2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid has a molecular weight of 492.48 g/mol, XLogP of 0.81, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonylamino]hexylcarbamoyloxy]propanoyloxy]propanoic acid is sourced from PubChem (CID 170239407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).