methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate

C7H11NO4 — CID 10844941

IUPACmethyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-3-6(10)8-5(4-9)7(11)12-2/h3,5,9H,1,4H2,2H3,(H,8,10)/t5-/m0/s1
InChIKeyQRPOAEZYTAKXQI-YFKPBYRVSA-N
MW173.17 g/mol
LogP-1.18
Rot. Bonds4

About methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate

methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate (PubChem CID 10844941) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate
PubChem CID10844941
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-3-6(10)8-5(4-9)7(11)12-2/h3,5,9H,1,4H2,2H3,(H,8,10)/t5-/m0/s1
InChIKeyQRPOAEZYTAKXQI-YFKPBYRVSA-N
XLogP-1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)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 methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate (CID 10844941) is methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate is C=CC(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate?
The InChIKey is QRPOAEZYTAKXQI-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-6(10)8-5(4-9)7(11)12-2/h3,5,9H,1,4H2,2H3,(H,8,10)/t5-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate?
methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate has a molecular weight of 173.17 g/mol, XLogP of -1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 10844941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).