4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid

C7H13NO5 — CID 154111252

IUPAC4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid
SMILESCC(O)C(O)NC(=O)CCC(=O)O
InChIInChI=1S/C7H13NO5/c1-4(9)7(13)8-5(10)2-3-6(11)12/h4,7,9,13H,2-3H2,1H3,(H,8,10)(H,11,12)
InChIKeyBKQFQIZEYADFOY-UHFFFAOYSA-N
MW191.18 g/mol
LogP-1.33
Rot. Bonds5

About 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid

4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid (PubChem CID 154111252) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid
PubChem CID154111252
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid
SMILESCC(O)C(O)NC(=O)CCC(=O)O
InChIInChI=1S/C7H13NO5/c1-4(9)7(13)8-5(10)2-3-6(11)12/h4,7,9,13H,2-3H2,1H3,(H,8,10)(H,11,12)
InChIKeyBKQFQIZEYADFOY-UHFFFAOYSA-N
XLogP-1.33
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1,2-dihydroxypropylamino)-4-oxobutanoic 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

4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoic acid
CID 107214433
3-(3-carboxypropanoylamino)-2-methylbutanoic acid
CID 89448737
20-(1-hydroxyethylamino)-20-oxoicosanoic acid
CID 137417852
6-amino-N-(1,2-dihydroxypropyl)decanamide
CID 88632900
4-[1-(furan-2-yl)ethylamino]-4-oxobutanoic acid
CID 43535656
4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81388914
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 95989133
4-[[(1R)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81390074
4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
4-(hexan-3-ylamino)-4-oxobutanoic acid
CID 62118536

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid (CID 154111252) is 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid is CC(O)C(O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid?
The InChIKey is BKQFQIZEYADFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-4(9)7(13)8-5(10)2-3-6(11)12/h4,7,9,13H,2-3H2,1H3,(H,8,10)(H,11,12).
What are the key properties of 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid?
4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid has a molecular weight of 191.18 g/mol, XLogP of -1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 154111252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).