methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate

C9H12N2O3S — CID 101427625

IUPACmethyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate
SMILESCOC(=O)[C@@H](N)[C@H](O)/C=C/c1nccs1
InChIInChI=1S/C9H12N2O3S/c1-14-9(13)8(10)6(12)2-3-7-11-4-5-15-7/h2-6,8,12H,10H2,1H3/b3-2+/t6-,8+/m1/s1
InChIKeyMYGGNTMEWTVLPH-YERYOPKQSA-N
MW228.27 g/mol
LogP0.02
Rot. Bonds4

About methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate

methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate (PubChem CID 101427625) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate
PubChem CID101427625
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate
SMILESCOC(=O)[C@@H](N)[C@H](O)/C=C/c1nccs1
InChIInChI=1S/C9H12N2O3S/c1-14-9(13)8(10)6(12)2-3-7-11-4-5-15-7/h2-6,8,12H,10H2,1H3/b3-2+/t6-,8+/m1/s1
InChIKeyMYGGNTMEWTVLPH-YERYOPKQSA-N
XLogP0.02
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate 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

methyl (2R,3R)-2-amino-3-hydroxy-3-(1,3-thiazol-2-yl)propanoate
CID 23243531
methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 161276516
methyl 2-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 141015434
4-(1,3-thiazol-2-yl)but-3-en-2-one
CID 54371892
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
(E)-3-(1,3-thiazol-2-yl)(1,2,3-13C3)prop-2-enoic acid
CID 171379273
(E,1R)-1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-ol
CID 101427612
ethane;(Z)-2-(1,3-thiazol-2-yl)ethenamine
CID 166455841
tert-butyl N-[3-(1,3-thiazol-2-yl)prop-2-enyl]carbamate
CID 169466870
ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
2-amino-3-methyl-1-(1,3-thiazol-2-yl)butan-1-one
CID 19810433
2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-thiazole
CID 67827143

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate?
The IUPAC name of methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate (CID 101427625) is methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate is COC(=O)[C@@H](N)[C@H](O)/C=C/c1nccs1.
What is the InChIKey of methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate?
The InChIKey is MYGGNTMEWTVLPH-YERYOPKQSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-14-9(13)8(10)6(12)2-3-7-11-4-5-15-7/h2-6,8,12H,10H2,1H3/b3-2+/t6-,8+/m1/s1.
What are the key properties of methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate?
methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate has a molecular weight of 228.27 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-2-amino-3-hydroxy-5-(1,3-thiazol-2-yl)pent-4-enoate is sourced from PubChem (CID 101427625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).