2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid

C9H17N3O4 — CID 64581277

IUPAC2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
SMILESCNC(=O)CCNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-6(13)12-7(9(15)16)5-11-4-3-8(14)10-2/h7,11H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H,15,16)
InChIKeyVDLXRGSKYLANOC-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.70
Rot. Bonds7

About 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid

2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid (PubChem CID 64581277) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
PubChem CID64581277
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
SMILESCNC(=O)CCNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H17N3O4/c1-6(13)12-7(9(15)16)5-11-4-3-8(14)10-2/h7,11H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H,15,16)
InChIKeyVDLXRGSKYLANOC-UHFFFAOYSA-N
XLogP-1.70
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic 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

2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
2-acetamido-3-(2,2-dimethylpropylamino)propanoic acid
CID 64583872
2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
CID 115518169
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616873
2-acetamido-3-[3-[methyl(propan-2-yl)amino]propylamino]propanoic acid
CID 106036472
2-acetamido-3-(2-but-3-enoxyethylamino)propanoic acid
CID 106402035
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-(2-cyclopentyloxyethylamino)propanoic acid
CID 64582086
3-[2-(dimethylamino)propylamino]-N-methylpropanamide
CID 62326245
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
3-(2,2-diphenylethylamino)-N-methylpropanamide
CID 103896928
2-acetamido-3-[(4-hydroxy-2-methylbutyl)amino]propanoic acid
CID 66107045

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid?
The IUPAC name of 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid (CID 64581277) is 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid is CNC(=O)CCNCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid?
The InChIKey is VDLXRGSKYLANOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-6(13)12-7(9(15)16)5-11-4-3-8(14)10-2/h7,11H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H,15,16).
What are the key properties of 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid?
2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 64581277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).