3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate

C10H16N4O3 — CID 3080547

IUPAC3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate
SMILESCn1cnc(C[C@H](N)C(=O)OC(=O)CCN)c1
InChIInChI=1S/C10H16N4O3/c1-14-5-7(13-6-14)4-8(12)10(16)17-9(15)2-3-11/h5-6,8H,2-4,11-12H2,1H3/t8-/m0/s1
InChIKeyQAWKDPXGVJMDHM-QMMMGPOBSA-N
MW240.26 g/mol
LogP-1.29
Rot. Bonds5

About 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate

3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 3080547) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Name3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate
PubChem CID3080547
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate
SMILESCn1cnc(C[C@H](N)C(=O)OC(=O)CCN)c1
InChIInChI=1S/C10H16N4O3/c1-14-5-7(13-6-14)4-8(12)10(16)17-9(15)2-3-11/h5-6,8H,2-4,11-12H2,1H3/t8-/m0/s1
InChIKeyQAWKDPXGVJMDHM-QMMMGPOBSA-N
XLogP-1.29
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate (CID 3080547) is 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate is Cn1cnc(C[C@H](N)C(=O)OC(=O)CCN)c1.
What is the InChIKey of 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is QAWKDPXGVJMDHM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-14-5-7(13-6-14)4-8(12)10(16)17-9(15)2-3-11/h5-6,8H,2-4,11-12H2,1H3/t8-/m0/s1.
What are the key properties of 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate?
3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 3080547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).