2-(3-aminopropanoyl)propanedioic acid

C6H9NO5 — CID 172844038

IUPAC2-(3-aminopropanoyl)propanedioic acid
SMILESNCCC(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c7-2-1-3(8)4(5(9)10)6(11)12/h4H,1-2,7H2,(H,9,10)(H,11,12)
InChIKeyACLOLQKPFNQLQG-UHFFFAOYSA-N
MW175.14 g/mol
LogP-1.31
Rot. Bonds5

About 2-(3-aminopropanoyl)propanedioic acid

2-(3-aminopropanoyl)propanedioic acid (PubChem CID 172844038) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is 2-(3-aminopropanoyl)propanedioic acid.

Molecular Properties

Compound Name2-(3-aminopropanoyl)propanedioic acid
PubChem CID172844038
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name2-(3-aminopropanoyl)propanedioic acid
SMILESNCCC(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c7-2-1-3(8)4(5(9)10)6(11)12/h4H,1-2,7H2,(H,9,10)(H,11,12)
InChIKeyACLOLQKPFNQLQG-UHFFFAOYSA-N
XLogP-1.31
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(3-aminopropanoyl)propanedioic 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

bis((2S,3S)-2,3-dihydroxybutanedioic acid);ethane-1,2-diamine
CID 133126863
(2S,3S)-2,3-dihydroxybutanedioic acid;ethane-1,2-diamine
CID 57365622
3-(15N)azanyl(113C)propanoic acid
CID 11366951
3-aminopropanoyl chloride
CID 11217318
4-aminobutan-2-one;zinc
CID 163742307
(2S)-2-aminobutanedioic acid;3-aminopropanoic acid
CID 89158281
(2R)-2,7-diamino-5-oxoheptanoic acid
CID 174747193
alumane;3-aminopropanoic acid;1-chloropropane-1,1,2-triol;zirconium
CID 174619479
carbonic acid;ethane-1,2-diamine
CID 22445535
carbonic acid;tris(ethane-1,2-diamine)
CID 173023593
carbonic acid;bis(ethane-1,2-diamine)
CID 174908365
2-aminoacetic acid;ethane-1,2-diamine;2-hydroxypropanoic acid
CID 174737478

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoyl)propanedioic acid?
The IUPAC name of 2-(3-aminopropanoyl)propanedioic acid (CID 172844038) is 2-(3-aminopropanoyl)propanedioic acid.
What is the SMILES notation for 2-(3-aminopropanoyl)propanedioic acid?
The canonical SMILES for 2-(3-aminopropanoyl)propanedioic acid is NCCC(=O)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-aminopropanoyl)propanedioic acid?
The InChIKey is ACLOLQKPFNQLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5/c7-2-1-3(8)4(5(9)10)6(11)12/h4H,1-2,7H2,(H,9,10)(H,11,12).
What are the key properties of 2-(3-aminopropanoyl)propanedioic acid?
2-(3-aminopropanoyl)propanedioic acid has a molecular weight of 175.14 g/mol, XLogP of -1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoyl)propanedioic acid is sourced from PubChem (CID 172844038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).