2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid

C9H15NO6 — CID 56629979

IUPAC2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid
SMILESC/C(CC(=O)OCC(O)CO)=N\CC(=O)O
InChIInChI=1S/C9H15NO6/c1-6(10-3-8(13)14)2-9(15)16-5-7(12)4-11/h7,11-12H,2-5H2,1H3,(H,13,14)/b10-6+
InChIKeyKRRBWSOVMSUHOJ-UXBLZVDNSA-N
MW233.22 g/mol
LogP-1.18
Rot. Bonds7

About 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid

2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid (PubChem CID 56629979) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid
PubChem CID56629979
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid
SMILESC/C(CC(=O)OCC(O)CO)=N\CC(=O)O
InChIInChI=1S/C9H15NO6/c1-6(10-3-8(13)14)2-9(15)16-5-7(12)4-11/h7,11-12H,2-5H2,1H3,(H,13,14)/b10-6+
InChIKeyKRRBWSOVMSUHOJ-UXBLZVDNSA-N
XLogP-1.18
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic 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

Methyl 3-(2,3-dihydroxypropylimino)butanoate
CID 54063850
(2R,3S)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
CID 54418393
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid
CID 56621967
(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid
CID 56630706
2-[[4-(1-Ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]propanoic acid
CID 56636369
2-[[4-(1-Ethoxy-1-oxopropan-2-yl)oxy-4-oxobutan-2-ylidene]amino]acetic acid
CID 56639329
(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
CID 57065427

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid?
The IUPAC name of 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid (CID 56629979) is 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid.
What is the SMILES notation for 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid?
The canonical SMILES for 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid is C/C(CC(=O)OCC(O)CO)=N\CC(=O)O.
What is the InChIKey of 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid?
The InChIKey is KRRBWSOVMSUHOJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H15NO6/c1-6(10-3-8(13)14)2-9(15)16-5-7(12)4-11/h7,11-12H,2-5H2,1H3,(H,13,14)/b10-6+.
What are the key properties of 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid?
2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid has a molecular weight of 233.22 g/mol, XLogP of -1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid is sourced from PubChem (CID 56629979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).