3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid

C14H26N4O9 — CID 19751998

IUPAC3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid
SMILESO=C(O)NCCCOC(=O)NCCOCCNC(=O)OCCCNC(=O)O
InChIInChI=1S/C14H26N4O9/c19-11(20)15-3-1-7-26-13(23)17-5-9-25-10-6-18-14(24)27-8-2-4-16-12(21)22/h15-16H,1-10H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
InChIKeyRJNUTXWSCNAJLF-UHFFFAOYSA-N
MW394.38 g/mol
LogP-0.23
Rot. Bonds14

About 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid

3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid (PubChem CID 19751998) has the molecular formula C14H26N4O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid.

Molecular Properties

Compound Name3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid
PubChem CID19751998
Molecular FormulaC14H26N4O9
Molecular Weight394.38 g/mol
Exact Mass394.17
IUPAC Name3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid
SMILESO=C(O)NCCCOC(=O)NCCOCCNC(=O)OCCCNC(=O)O
InChIInChI=1S/C14H26N4O9/c19-11(20)15-3-1-7-26-13(23)17-5-9-25-10-6-18-14(24)27-8-2-4-16-12(21)22/h15-16H,1-10H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
InChIKeyRJNUTXWSCNAJLF-UHFFFAOYSA-N
XLogP-0.23
TPSA184.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 88921275
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
3-(propoxycarbonylamino)propylcarbamic acid
CID 139823184
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
3-(3-hydroxypropoxy)propylcarbamic acid
CID 155251053
2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2-[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethylcarbamic acid
CID 88542577
3-[3-(butylamino)propoxy]propyl N-butylcarbamate
CID 87800133
2-[2-[2-[2-[2-(carboxyamino)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 86346270
3-[2-[2-(carboxyamino)ethoxy]ethoxy]propanoic acid
CID 176555841
2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 123981606
4-hydroxybutyl N-[4-(4-hydroxybutoxycarbonylamino)butyl]carbamate
CID 175946939
ethane;ethyl N-(2-propoxyethyl)carbamate
CID 167457488

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid?
The IUPAC name of 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid (CID 19751998) is 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid.
What is the SMILES notation for 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid?
The canonical SMILES for 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid is O=C(O)NCCCOC(=O)NCCOCCNC(=O)OCCCNC(=O)O.
What is the InChIKey of 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid?
The InChIKey is RJNUTXWSCNAJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O9/c19-11(20)15-3-1-7-26-13(23)17-5-9-25-10-6-18-14(24)27-8-2-4-16-12(21)22/h15-16H,1-10H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22).
What are the key properties of 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid?
3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid has a molecular weight of 394.38 g/mol, XLogP of -0.23, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid is sourced from PubChem (CID 19751998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).