2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid

C14H24N2O10 — CID 57112485

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)C(COC)C(=O)O
InChIInChI=1S/C14H24N2O10/c1-25-7-9(13(21)22)16(10(8-26-2)14(23)24)4-3-15(5-11(17)18)6-12(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyRJDOTCJFGYCSMQ-UHFFFAOYSA-N
MW380.35 g/mol
LogP-2.04
Rot. Bonds15

About 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid (PubChem CID 57112485) has the molecular formula C14H24N2O10 and a molecular weight of 380.35 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid
PubChem CID57112485
Molecular FormulaC14H24N2O10
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)C(COC)C(=O)O
InChIInChI=1S/C14H24N2O10/c1-25-7-9(13(21)22)16(10(8-26-2)14(23)24)4-3-15(5-11(17)18)6-12(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyRJDOTCJFGYCSMQ-UHFFFAOYSA-N
XLogP-2.04
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid (CID 57112485) is 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid is COCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)C(COC)C(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid?
The InChIKey is RJDOTCJFGYCSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O10/c1-25-7-9(13(21)22)16(10(8-26-2)14(23)24)4-3-15(5-11(17)18)6-12(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid has a molecular weight of 380.35 g/mol, XLogP of -2.04, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(1-carboxy-2-methoxyethyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 57112485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).