ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate

C21H24BrN3O3S — CID 175719249

IUPACethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)[C@@H](N)[C@H](OCC1=CCN=C(Cc2ccccc2)C1)c1nc(Br)cs1
InChIInChI=1S/C21H24BrN3O3S/c1-2-27-21(26)18(23)19(20-25-17(22)13-29-20)28-12-15-8-9-24-16(11-15)10-14-6-4-3-5-7-14/h3-8,13,18-19H,2,9-12,23H2,1H3/t18-,19-/m0/s1
InChIKeyYJGPINZJRHETCP-OALUTQOASA-N
MW478.41 g/mol
LogP3.87
Rot. Bonds9

About ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate

ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate (PubChem CID 175719249) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate
PubChem CID175719249
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Nameethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate
SMILESCCOC(=O)[C@@H](N)[C@H](OCC1=CCN=C(Cc2ccccc2)C1)c1nc(Br)cs1
InChIInChI=1S/C21H24BrN3O3S/c1-2-27-21(26)18(23)19(20-25-17(22)13-29-20)28-12-15-8-9-24-16(11-15)10-14-6-4-3-5-7-14/h3-8,13,18-19H,2,9-12,23H2,1H3/t18-,19-/m0/s1
InChIKeyYJGPINZJRHETCP-OALUTQOASA-N
XLogP3.87
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid
CID 170055800
2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanal
CID 162764131
(4-bromo-1,3-thiazol-2-yl)-(2-ethylphenyl)methanol
CID 114684273
3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid
CID 175719246
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
2-(1-aminoethyl)-N-benzyl-N-propyl-1,3-thiazole-4-carboxamide
CID 66388279
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
CID 8024886
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 5102476
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-3-phenylpropan-1-one
CID 116585753
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770737
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate?
The IUPAC name of ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate (CID 175719249) is ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate?
The canonical SMILES for ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate is CCOC(=O)[C@@H](N)[C@H](OCC1=CCN=C(Cc2ccccc2)C1)c1nc(Br)cs1.
What is the InChIKey of ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate?
The InChIKey is YJGPINZJRHETCP-OALUTQOASA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-2-27-21(26)18(23)19(20-25-17(22)13-29-20)28-12-15-8-9-24-16(11-15)10-14-6-4-3-5-7-14/h3-8,13,18-19H,2,9-12,23H2,1H3/t18-,19-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate?
ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate has a molecular weight of 478.41 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-amino-3-[(6-benzyl-2,5-dihydropyridin-4-yl)methoxy]-3-(4-bromo-1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 175719249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).