2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid

C10H16N2O9 — CID 123722329

IUPAC2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid
SMILESCC(N)OC(=O)CN(CC(=O)O)C(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C10H16N2O9/c1-4(11)21-6(15)3-12(2-5(13)14)7(9(17)18)8(16)10(19)20/h4,7-8,16H,2-3,11H2,1H3,(H,13,14)(H,17,18)(H,19,20)
InChIKeyIOQMDKHELNNGFU-UHFFFAOYSA-N
MW308.24 g/mol
LogP-2.88
Rot. Bonds9

About 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid

2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid (PubChem CID 123722329) has the molecular formula C10H16N2O9 and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid
PubChem CID123722329
Molecular FormulaC10H16N2O9
Molecular Weight308.24 g/mol
Exact Mass308.09
IUPAC Name2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid
SMILESCC(N)OC(=O)CN(CC(=O)O)C(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C10H16N2O9/c1-4(11)21-6(15)3-12(2-5(13)14)7(9(17)18)8(16)10(19)20/h4,7-8,16H,2-3,11H2,1H3,(H,13,14)(H,17,18)(H,19,20)
InChIKeyIOQMDKHELNNGFU-UHFFFAOYSA-N
XLogP-2.88
TPSA187.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 393376
3-Hydroxy-2,2'-iminodisuccinic acid
CID 17909185
Threonine aspartate aspartate
CID 129703920
(2S)-2-{[(1S)-1,2-Dicarboxyethyl]amino}-3-hydroxybutanedioic acid
CID 71402106
Diethyl 2-((tert-butoxycarbonyl)amino)-3-hydroxysuccinate
CID 496611
2-[2-(1,2-Dicarboxyethoxy)ethylamino]butanedioic acid
CID 18506227
2-[2-(1,2-Dicarboxyethoxy)ethyl-[2-(1-hydroperoxy-3-hydroxypropan-2-yl)oxyethyl]amino]butanedioic acid
CID 20713182
2-[(1,2-Dicarboxy-2-hydroxyethyl)amino]-3-hydroxybutanedioic acid
CID 21829955
2-[2-[(1,2-Dicarboxy-2-hydroxyethyl)amino]ethylamino]-3-hydroxybutanedioic acid
CID 22280250
(3S)-2-hydroxy-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53896749
(2S)-2-(1,2-dicarboxyethylamino)-3-hydroxybutanedioic acid
CID 54494455
(2'S)-3-Hydroxy-[2,2'-iminobis(succinic acid)]
CID 54494456

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid?
The IUPAC name of 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid (CID 123722329) is 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid is CC(N)OC(=O)CN(CC(=O)O)C(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid?
The InChIKey is IOQMDKHELNNGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O9/c1-4(11)21-6(15)3-12(2-5(13)14)7(9(17)18)8(16)10(19)20/h4,7-8,16H,2-3,11H2,1H3,(H,13,14)(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid?
2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid has a molecular weight of 308.24 g/mol, XLogP of -2.88, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-aminoethoxy)-2-oxoethyl]-(carboxymethyl)amino]-3-hydroxybutanedioic acid is sourced from PubChem (CID 123722329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).