3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane

C16H30N2O8 — CID 145349461

IUPAC3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
SMILESCC.O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H24N2O8.C2H6/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24;1-2/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-2H3
InChIKeyQELXTYGHDSULMT-UHFFFAOYSA-N
MW378.42 g/mol
LogP0.52
Rot. Bonds15

About 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane

3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane (PubChem CID 145349461) has the molecular formula C16H30N2O8 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
PubChem CID145349461
Molecular FormulaC16H30N2O8
Molecular Weight378.42 g/mol
Exact Mass378.20
IUPAC Name3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
SMILESCC.O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C14H24N2O8.C2H6/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24;1-2/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-2H3
InChIKeyQELXTYGHDSULMT-UHFFFAOYSA-N
XLogP0.52
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[bis(2-carboxyethyl)amino]butanoic acid
CID 82330594
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
CID 21478019
3-[(3-amino-3-oxopropyl)-(2-carboxyethyl)amino]propanoic acid
CID 21115401
3-(dioctadecylamino)propanoic acid
CID 101313756
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-[2-(dimethylamino)ethyl-(2-methoxyethyl)amino]propanoic acid
CID 82330232
3-[2-(dimethylamino)ethyl-(3-methylbutyl)amino]propanoic acid
CID 82330254
3-[2-(diethylamino)ethyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330394
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
6-[2-carboxyethyl(3-carboxypropyl)amino]hexanoic acid
CID 82330595

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane?
The IUPAC name of 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane (CID 145349461) is 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane.
What is the SMILES notation for 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane?
The canonical SMILES for 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane is CC.O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane?
The InChIKey is QELXTYGHDSULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O8.C2H6/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24;1-2/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-2H3.
What are the key properties of 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane?
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane has a molecular weight of 378.42 g/mol, XLogP of 0.52, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane is sourced from PubChem (CID 145349461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).