methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate

C22H23N3O4S3 — CID 118001359

IUPACmethyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSSc1nc2ccccc2s1)NC(C)=O
InChIInChI=1S/C22H23N3O4S3/c1-14(26)23-18(13-30-32-22-25-16-10-6-7-11-19(16)31-22)20(27)24-17(21(28)29-2)12-15-8-4-3-5-9-15/h3-11,17-18H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t17-,18+/m0/s1
InChIKeyAYFSRJGZOKAJGM-ZWKOTPCHSA-N
MW489.64 g/mol
LogP3.44
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate (PubChem CID 118001359) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate
PubChem CID118001359
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Namemethyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSSc1nc2ccccc2s1)NC(C)=O
InChIInChI=1S/C22H23N3O4S3/c1-14(26)23-18(13-30-32-22-25-16-10-6-7-11-19(16)31-22)20(27)24-17(21(28)29-2)12-15-8-4-3-5-9-15/h3-11,17-18H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t17-,18+/m0/s1
InChIKeyAYFSRJGZOKAJGM-ZWKOTPCHSA-N
XLogP3.44
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
CID 58470418
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
CID 57387744
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate (CID 118001359) is methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CSSc1nc2ccccc2s1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate?
The InChIKey is AYFSRJGZOKAJGM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-14(26)23-18(13-30-32-22-25-16-10-6-7-11-19(16)31-22)20(27)24-17(21(28)29-2)12-15-8-4-3-5-9-15/h3-11,17-18H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t17-,18+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 489.64 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118001359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).