(prop-2-enylamino) (2S)-2-(dimethylamino)propanoate

C8H16N2O2 — CID 87275845

IUPAC(prop-2-enylamino) (2S)-2-(dimethylamino)propanoate
SMILESC=CCNOC(=O)[C@H](C)N(C)C
InChIInChI=1S/C8H16N2O2/c1-5-6-9-12-8(11)7(2)10(3)4/h5,7,9H,1,6H2,2-4H3/t7-/m0/s1
InChIKeyZHKFYIPWJSLSEE-ZETCQYMHSA-N
MW172.23 g/mol
LogP0.17
Rot. Bonds5

About (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate

(prop-2-enylamino) (2S)-2-(dimethylamino)propanoate (PubChem CID 87275845) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate.

Molecular Properties

Compound Name(prop-2-enylamino) (2S)-2-(dimethylamino)propanoate
PubChem CID87275845
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(prop-2-enylamino) (2S)-2-(dimethylamino)propanoate
SMILESC=CCNOC(=O)[C@H](C)N(C)C
InChIInChI=1S/C8H16N2O2/c1-5-6-9-12-8(11)7(2)10(3)4/h5,7,9H,1,6H2,2-4H3/t7-/m0/s1
InChIKeyZHKFYIPWJSLSEE-ZETCQYMHSA-N
XLogP0.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (prop-2-enylamino) (2S)-2-(dimethylamino)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 (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate?
The IUPAC name of (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate (CID 87275845) is (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate.
What is the SMILES notation for (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate?
The canonical SMILES for (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate is C=CCNOC(=O)[C@H](C)N(C)C.
What is the InChIKey of (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate?
The InChIKey is ZHKFYIPWJSLSEE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5-6-9-12-8(11)7(2)10(3)4/h5,7,9H,1,6H2,2-4H3/t7-/m0/s1.
What are the key properties of (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate?
(prop-2-enylamino) (2S)-2-(dimethylamino)propanoate has a molecular weight of 172.23 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enylamino) (2S)-2-(dimethylamino)propanoate is sourced from PubChem (CID 87275845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).