4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid

C11H18N2O9 — CID 142966078

IUPAC4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CC(NCC(O)CO)C(=O)O
InChIInChI=1S/C11H18N2O9/c14-5-6(15)2-12-7(11(21)22)1-8(16)13(3-9(17)18)4-10(19)20/h6-7,12,14-15H,1-5H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyGMOFYLRHZTWUSD-UHFFFAOYSA-N
MW322.27 g/mol
LogP-3.23
Rot. Bonds11

About 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid

4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid (PubChem CID 142966078) has the molecular formula C11H18N2O9 and a molecular weight of 322.27 g/mol. Its IUPAC name is 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid
PubChem CID142966078
Molecular FormulaC11H18N2O9
Molecular Weight322.27 g/mol
Exact Mass322.10
IUPAC Name4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CC(NCC(O)CO)C(=O)O
InChIInChI=1S/C11H18N2O9/c14-5-6(15)2-12-7(11(21)22)1-8(16)13(3-9(17)18)4-10(19)20/h6-7,12,14-15H,1-5H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyGMOFYLRHZTWUSD-UHFFFAOYSA-N
XLogP-3.23
TPSA184.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
CID 141052833
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
CID 102123543
2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-5-hydroxyheptanoic acid
CID 159990422
2-[(2-amino-3-hydroxypropanoyl)-[2-(2,3-dihydroxypropylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 87415510
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
CID 54486502
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;propane-1,2,3-triol
CID 173081220
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603

Frequently Asked Questions

What is the IUPAC name of 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid (CID 142966078) is 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid is O=C(O)CN(CC(=O)O)C(=O)CC(NCC(O)CO)C(=O)O.
What is the InChIKey of 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is GMOFYLRHZTWUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O9/c14-5-6(15)2-12-7(11(21)22)1-8(16)13(3-9(17)18)4-10(19)20/h6-7,12,14-15H,1-5H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid?
4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 322.27 g/mol, XLogP of -3.23, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(carboxymethyl)amino]-2-(2,3-dihydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 142966078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).