2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid

C10H16N2O7 — CID 144764828

IUPAC2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
SMILESO=CC(CC(=O)O)NCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c13-5-6(3-8(14)15)11-1-2-12-7(10(18)19)4-9(16)17/h5-7,11-12H,1-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyAALZHNOSZZJFLD-UHFFFAOYSA-N
MW276.25 g/mol
LogP-1.86
Rot. Bonds11

About 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid

2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid (PubChem CID 144764828) has the molecular formula C10H16N2O7 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
PubChem CID144764828
Molecular FormulaC10H16N2O7
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
SMILESO=CC(CC(=O)O)NCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c13-5-6(3-8(14)15)11-1-2-12-7(10(18)19)4-9(16)17/h5-7,11-12H,1-4H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyAALZHNOSZZJFLD-UHFFFAOYSA-N
XLogP-1.86
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(butylamino)-4-oxobutanoic acid
CID 173338581
2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
CID 59510977
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 134693657
2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride
CID 154696995
2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid
CID 162136670
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
(2S)-2-(5-aminopentylamino)butanedioic acid
CID 122552658
2-(decylamino)butanedioic acid
CID 11162902
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid?
The IUPAC name of 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid (CID 144764828) is 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid is O=CC(CC(=O)O)NCCNC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid?
The InChIKey is AALZHNOSZZJFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O7/c13-5-6(3-8(14)15)11-1-2-12-7(10(18)19)4-9(16)17/h5-7,11-12H,1-4H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid?
2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid has a molecular weight of 276.25 g/mol, XLogP of -1.86, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid is sourced from PubChem (CID 144764828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).