ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate

C21H21N5O4S — CID 98005197

IUPACethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc(OC)cc1
InChIInChI=1S/C21H21N5O4S/c1-3-30-19(28)9-17(13-4-6-16(29-2)7-5-13)25-18(27)12-31-21-15(11-23)8-14(10-22)20(24)26-21/h4-8,17H,3,9,12H2,1-2H3,(H2,24,26)(H,25,27)/t17-/m0/s1
InChIKeyZTLZEBKMDNWGMV-KRWDZBQOSA-N
MW439.50 g/mol
LogP2.32
Rot. Bonds9

About ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate

ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 98005197) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID98005197
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Nameethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc(OC)cc1
InChIInChI=1S/C21H21N5O4S/c1-3-30-19(28)9-17(13-4-6-16(29-2)7-5-13)25-18(27)12-31-21-15(11-23)8-14(10-22)20(24)26-21/h4-8,17H,3,9,12H2,1-2H3,(H2,24,26)(H,25,27)/t17-/m0/s1
InChIKeyZTLZEBKMDNWGMV-KRWDZBQOSA-N
XLogP2.32
TPSA151.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 911685
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 3396473
ethyl (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7310426
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 87048576
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 689230
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 1244717
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (CID 98005197) is ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is CCOC(=O)C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc(OC)cc1.
What is the InChIKey of ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is ZTLZEBKMDNWGMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-3-30-19(28)9-17(13-4-6-16(29-2)7-5-13)25-18(27)12-31-21-15(11-23)8-14(10-22)20(24)26-21/h4-8,17H,3,9,12H2,1-2H3,(H2,24,26)(H,25,27)/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 439.50 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 98005197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).