(2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid

C10H15NO8 — CID 56996186

IUPAC(2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid
SMILESO=C(O)CCN(CCC(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO8/c12-7(13)1-3-11(4-2-8(14)15)6(10(18)19)5-9(16)17/h6H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeyAFPIWIUZPZXRGO-LURJTMIESA-N
MW277.23 g/mol
LogP-0.83
Rot. Bonds10

About (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid

(2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid (PubChem CID 56996186) has the molecular formula C10H15NO8 and a molecular weight of 277.23 g/mol. Its IUPAC name is (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid
PubChem CID56996186
Molecular FormulaC10H15NO8
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name(2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid
SMILESO=C(O)CCN(CCC(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO8/c12-7(13)1-3-11(4-2-8(14)15)6(10(18)19)5-9(16)17/h6H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeyAFPIWIUZPZXRGO-LURJTMIESA-N
XLogP-0.83
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid (CID 56996186) is (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid is O=C(O)CCN(CCC(=O)O)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid?
The InChIKey is AFPIWIUZPZXRGO-LURJTMIESA-N. The full InChI is InChI=1S/C10H15NO8/c12-7(13)1-3-11(4-2-8(14)15)6(10(18)19)5-9(16)17/h6H,1-5H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid?
(2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid has a molecular weight of 277.23 g/mol, XLogP of -0.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-carboxyethyl)amino]butanedioic acid is sourced from PubChem (CID 56996186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).