methyl 3-[(2-sulfanylacetyl)amino]propanoate

C6H11NO3S — CID 87900240

IUPACmethyl 3-[(2-sulfanylacetyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)CS
InChIInChI=1S/C6H11NO3S/c1-10-6(9)2-3-7-5(8)4-11/h11H,2-4H2,1H3,(H,7,8)
InChIKeyNLYASVVKCXVSBM-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.40
Rot. Bonds4

About methyl 3-[(2-sulfanylacetyl)amino]propanoate

methyl 3-[(2-sulfanylacetyl)amino]propanoate (PubChem CID 87900240) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is methyl 3-[(2-sulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-sulfanylacetyl)amino]propanoate
PubChem CID87900240
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Namemethyl 3-[(2-sulfanylacetyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)CS
InChIInChI=1S/C6H11NO3S/c1-10-6(9)2-3-7-5(8)4-11/h11H,2-4H2,1H3,(H,7,8)
InChIKeyNLYASVVKCXVSBM-UHFFFAOYSA-N
XLogP-0.40
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[(2-aminoacetyl)amino]propanoate
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methyl 3-(3-acetamidopropanoylamino)propanoate
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methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
CID 61293180
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
methyl 3-(carboniodidoylamino)propanoate
CID 129042204
methyl 3-[(2-formamidoacetyl)amino]propanoate
CID 127519438
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-sulfanylacetyl)amino]propanoate?
The IUPAC name of methyl 3-[(2-sulfanylacetyl)amino]propanoate (CID 87900240) is methyl 3-[(2-sulfanylacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2-sulfanylacetyl)amino]propanoate?
The canonical SMILES for methyl 3-[(2-sulfanylacetyl)amino]propanoate is COC(=O)CCNC(=O)CS.
What is the InChIKey of methyl 3-[(2-sulfanylacetyl)amino]propanoate?
The InChIKey is NLYASVVKCXVSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-10-6(9)2-3-7-5(8)4-11/h11H,2-4H2,1H3,(H,7,8).
What are the key properties of methyl 3-[(2-sulfanylacetyl)amino]propanoate?
methyl 3-[(2-sulfanylacetyl)amino]propanoate has a molecular weight of 177.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-sulfanylacetyl)amino]propanoate is sourced from PubChem (CID 87900240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).