N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide

C8H12N2O4 — CID 129044406

IUPACN-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(O)[C@H](O)NC(=O)C=C
InChIInChI=1S/C8H12N2O4/c1-3-5(11)9-7(13)8(14)10-6(12)4-2/h3-4,7-8,13-14H,1-2H2,(H,9,11)(H,10,12)/t7-,8?/m0/s1
InChIKeyZMLXKXHICXTSDM-JAMMHHFISA-N
MW200.19 g/mol
LogP-1.77
Rot. Bonds5

About N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide

N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide (PubChem CID 129044406) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
PubChem CID129044406
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC NameN-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(O)[C@H](O)NC(=O)C=C
InChIInChI=1S/C8H12N2O4/c1-3-5(11)9-7(13)8(14)10-6(12)4-2/h3-4,7-8,13-14H,1-2H2,(H,9,11)(H,10,12)/t7-,8?/m0/s1
InChIKeyZMLXKXHICXTSDM-JAMMHHFISA-N
XLogP-1.77
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide?
The IUPAC name of N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide (CID 129044406) is N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide is C=CC(=O)NC(O)[C@H](O)NC(=O)C=C.
What is the InChIKey of N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide?
The InChIKey is ZMLXKXHICXTSDM-JAMMHHFISA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-5(11)9-7(13)8(14)10-6(12)4-2/h3-4,7-8,13-14H,1-2H2,(H,9,11)(H,10,12)/t7-,8?/m0/s1.
What are the key properties of N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide?
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide has a molecular weight of 200.19 g/mol, XLogP of -1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 129044406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).