2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid

C8H11NO9 — CID 71352971

IUPAC2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO9/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4?/m0/s1
InChIKeyJPGSFSFMINKKJZ-WUCPZUCCSA-N
MW265.17 g/mol
LogP-1.47
Rot. Bonds8

About 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid

2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid (PubChem CID 71352971) has the molecular formula C8H11NO9 and a molecular weight of 265.17 g/mol. Its IUPAC name is 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid
PubChem CID71352971
Molecular FormulaC8H11NO9
Molecular Weight265.17 g/mol
Exact Mass265.04
IUPAC Name2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO9/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4?/m0/s1
InChIKeyJPGSFSFMINKKJZ-WUCPZUCCSA-N
XLogP-1.47
TPSA172.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Iminodisuccinic acid
CID 131409
1-Aspartate-n,n-diacetate
CID 9878179
Bis(carboxymethyl)aminosuccinic acid
CID 9816359
Hydroxyiminodisuccinic acid
CID 18431362
(2S)-2-(diethylamino)butanedioic acid
CID 54484291
D-Aspartic acid, N-[(1S)-1,2-dicarboxyethyl]-, rel-
CID 56932187
Iminodisuccinic acid, S,S-
CID 22955905
(2S)-2-[(1,2-Dicarboxyethyl)amino]butanedioic acid
CID 44151640
2-[Carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid
CID 15461319
2-[1-Carboxypropyl(hydroxy)amino]butanoic acid
CID 15861258
2-[1,2-Dicarboxyethyl(methyl)amino]butanedioic acid
CID 18401334
2-[[Bis(carboxymethyl)amino]oxy-(2-hydroxyethyl)amino]butanedioic acid
CID 20155700

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid?
The IUPAC name of 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid (CID 71352971) is 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid.
What is the SMILES notation for 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid?
The canonical SMILES for 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid is O=C(O)CC(C(=O)O)N(O)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid?
The InChIKey is JPGSFSFMINKKJZ-WUCPZUCCSA-N. The full InChI is InChI=1S/C8H11NO9/c10-5(11)1-3(7(14)15)9(18)4(8(16)17)2-6(12)13/h3-4,18H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4?/m0/s1.
What are the key properties of 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid?
2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid has a molecular weight of 265.17 g/mol, XLogP of -1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1,2-dicarboxyethyl]-hydroxyamino]butanedioic acid is sourced from PubChem (CID 71352971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).