3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid

C9H18N2O5 — CID 106310522

IUPAC3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCCCOCCO
InChIInChI=1S/C9H18N2O5/c10-7(6-8(13)14)9(15)11-2-1-4-16-5-3-12/h7,12H,1-6,10H2,(H,11,15)(H,13,14)
InChIKeySOBSJWXUTFDTON-UHFFFAOYSA-N
MW234.25 g/mol
LogP-1.70
Rot. Bonds9

About 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid

3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid (PubChem CID 106310522) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid
PubChem CID106310522
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC Name3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCCCOCCO
InChIInChI=1S/C9H18N2O5/c10-7(6-8(13)14)9(15)11-2-1-4-16-5-3-12/h7,12H,1-6,10H2,(H,11,15)(H,13,14)
InChIKeySOBSJWXUTFDTON-UHFFFAOYSA-N
XLogP-1.70
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-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

(2S)-2-amino-N-[3-(2-hydroxyethoxy)propyl]-3-phenylpropanamide
CID 106310662
3-[3-(2-hydroxyethoxy)propylamino]-2-methyl-3-oxopropanoic acid
CID 106307494
4-amino-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoic acid
CID 64888561
2-bromo-N-[3-(2-hydroxyethoxy)propyl]-3-methylbutanamide
CID 106309578
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
2-amino-N-[2-(2-hydroxyethoxy)ethyl]butanamide
CID 61273537
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
3-[3-(2-hydroxyethoxy)propylamino]-3-oxopropanoic acid
CID 104889411
2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-methoxypropanamide
CID 81089376
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
2-(aminomethyl)-N-[3-(2-hydroxyethoxy)propyl]-3-methylbutanamide
CID 106310631

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid (CID 106310522) is 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCCCOCCO.
What is the InChIKey of 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid?
The InChIKey is SOBSJWXUTFDTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5/c10-7(6-8(13)14)9(15)11-2-1-4-16-5-3-12/h7,12H,1-6,10H2,(H,11,15)(H,13,14).
What are the key properties of 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid?
3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid has a molecular weight of 234.25 g/mol, XLogP of -1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(2-hydroxyethoxy)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106310522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).