ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate

C9H18N2O3S2 — CID 87759744

IUPACethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)CNCCS
InChIInChI=1S/C9H18N2O3S2/c1-2-14-9(13)7(6-16)11-8(12)5-10-3-4-15/h7,10,15-16H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyMJOAFYZAUWGKRL-ZETCQYMHSA-N
MW266.39 g/mol
LogP-0.52
Rot. Bonds8

About ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate

ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate (PubChem CID 87759744) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
PubChem CID87759744
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC Nameethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)CNCCS
InChIInChI=1S/C9H18N2O3S2/c1-2-14-9(13)7(6-16)11-8(12)5-10-3-4-15/h7,10,15-16H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyMJOAFYZAUWGKRL-ZETCQYMHSA-N
XLogP-0.52
TPSA67.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 145330835
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CID 23650814
ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
CID 54495690
ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
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CID 87974217
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19520618
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CID 58451999
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CID 58451974
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CID 79282260
ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969
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CID 7068918

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate?
The IUPAC name of ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate (CID 87759744) is ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate is CCOC(=O)[C@H](CS)NC(=O)CNCCS.
What is the InChIKey of ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate?
The InChIKey is MJOAFYZAUWGKRL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c1-2-14-9(13)7(6-16)11-8(12)5-10-3-4-15/h7,10,15-16H,2-6H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate?
ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate has a molecular weight of 266.39 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate is sourced from PubChem (CID 87759744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).