2-(1,1-dihydroxyethylamino)pentanedioic acid

C7H13NO6 — CID 87961952

IUPAC2-(1,1-dihydroxyethylamino)pentanedioic acid
SMILESCC(O)(O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO6/c1-7(13,14)8-4(6(11)12)2-3-5(9)10/h4,8,13-14H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyMQZIHMBQNDCKTG-UHFFFAOYSA-N
MW207.18 g/mol
LogP-1.45
Rot. Bonds6

About 2-(1,1-dihydroxyethylamino)pentanedioic acid

2-(1,1-dihydroxyethylamino)pentanedioic acid (PubChem CID 87961952) has the molecular formula C7H13NO6 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2-(1,1-dihydroxyethylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(1,1-dihydroxyethylamino)pentanedioic acid
PubChem CID87961952
Molecular FormulaC7H13NO6
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name2-(1,1-dihydroxyethylamino)pentanedioic acid
SMILESCC(O)(O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H13NO6/c1-7(13,14)8-4(6(11)12)2-3-5(9)10/h4,8,13-14H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyMQZIHMBQNDCKTG-UHFFFAOYSA-N
XLogP-1.45
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(1,1-dihydroxyethylamino)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
(2R)-2-acetamidopentanedioic acid
CID 161394708
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
2-[(dimethylamino)methylamino]pentanedioic acid
CID 175015429
(2S)-2-(bromoamino)pentanedioic acid
CID 54027690
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium
CID 122593478
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxyethylamino)pentanedioic acid?
The IUPAC name of 2-(1,1-dihydroxyethylamino)pentanedioic acid (CID 87961952) is 2-(1,1-dihydroxyethylamino)pentanedioic acid.
What is the SMILES notation for 2-(1,1-dihydroxyethylamino)pentanedioic acid?
The canonical SMILES for 2-(1,1-dihydroxyethylamino)pentanedioic acid is CC(O)(O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(1,1-dihydroxyethylamino)pentanedioic acid?
The InChIKey is MQZIHMBQNDCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO6/c1-7(13,14)8-4(6(11)12)2-3-5(9)10/h4,8,13-14H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(1,1-dihydroxyethylamino)pentanedioic acid?
2-(1,1-dihydroxyethylamino)pentanedioic acid has a molecular weight of 207.18 g/mol, XLogP of -1.45, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxyethylamino)pentanedioic acid is sourced from PubChem (CID 87961952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).