2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid

C10H15NO9 — CID 140946110

IUPAC2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)NC(CCO)C(=O)O)C(=O)O
InChIInChI=1S/C10H15NO9/c12-2-1-5(8(16)17)11-6(13)3-10(20,9(18)19)4-7(14)15/h5,12,20H,1-4H2,(H,11,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyXJKOAELJRPOZSC-UHFFFAOYSA-N
MW293.23 g/mol
LogP-2.38
Rot. Bonds9

About 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 140946110) has the molecular formula C10H15NO9 and a molecular weight of 293.23 g/mol. Its IUPAC name is 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID140946110
Molecular FormulaC10H15NO9
Molecular Weight293.23 g/mol
Exact Mass293.07
IUPAC Name2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)NC(CCO)C(=O)O)C(=O)O
InChIInChI=1S/C10H15NO9/c12-2-1-5(8(16)17)11-6(13)3-10(20,9(18)19)4-7(14)15/h5,12,20H,1-4H2,(H,11,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyXJKOAELJRPOZSC-UHFFFAOYSA-N
XLogP-2.38
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.23
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-hydroxy-2-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 107822678
barium(2+);hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173410096
(2R)-4-hydroxy-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 107823042
(2R)-4-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]butanoic acid
CID 107823761
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid
CID 91260947
2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410
4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron
CID 45479492
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrobromide;hydrochloride;hydroiodide
CID 173339742
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
CID 54118201
sodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 174482956
trimagnesium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);hydrate
CID 173246705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 140946110) is 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)NC(CCO)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is XJKOAELJRPOZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO9/c12-2-1-5(8(16)17)11-6(13)3-10(20,9(18)19)4-7(14)15/h5,12,20H,1-4H2,(H,11,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 293.23 g/mol, XLogP of -2.38, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 140946110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).