(2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid

C7H11NO7 — CID 54278522

IUPAC(2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid
SMILESO=C(O)CCN(O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO7/c9-5(10)1-2-8(15)4(7(13)14)3-6(11)12/h4,15H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1
InChIKeyRPDCUIXJRDTWLH-BYPYZUCNSA-N
MW221.16 g/mol
LogP-0.92
Rot. Bonds7

About (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid

(2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid (PubChem CID 54278522) has the molecular formula C7H11NO7 and a molecular weight of 221.16 g/mol. Its IUPAC name is (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid
PubChem CID54278522
Molecular FormulaC7H11NO7
Molecular Weight221.16 g/mol
Exact Mass221.05
IUPAC Name(2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid
SMILESO=C(O)CCN(O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO7/c9-5(10)1-2-8(15)4(7(13)14)3-6(11)12/h4,15H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1
InChIKeyRPDCUIXJRDTWLH-BYPYZUCNSA-N
XLogP-0.92
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl aspartic acid
CID 12774059
Aspartic acid, N,N-dimethyl-
CID 331530
2-[Formyl(hydroxy)amino]butanedioic acid
CID 53324411
1-Aspartate-n,n-diacetate
CID 9878179
Bis(carboxymethyl)aminosuccinic acid
CID 9816359
Hydroxyiminodisuccinic acid
CID 18431362
1,2-Dicarboxyethyl(trimethyl)azanium
CID 21023394
Carboxymethyl betaine
CID 21881367
(2S)-2-(diethylamino)butanedioic acid
CID 54484291
(2R)-2-(dimethylamino)butanedioic acid
CID 15939205
2-(Aziridin-1-yl)butanedioic acid
CID 11735839
2-[1-Carboxypropyl(hydroxy)amino]butanoic acid
CID 15861258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid?
The IUPAC name of (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid (CID 54278522) is (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid is O=C(O)CCN(O)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid?
The InChIKey is RPDCUIXJRDTWLH-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11NO7/c9-5(10)1-2-8(15)4(7(13)14)3-6(11)12/h4,15H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1.
What are the key properties of (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid?
(2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid has a molecular weight of 221.16 g/mol, XLogP of -0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-carboxyethyl(hydroxy)amino]butanedioic acid is sourced from PubChem (CID 54278522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).