Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate

C10H17NO5S — CID 187455

IUPACmethyl (2R)-2-acetamido-3-(3-methoxy-3-oxopropyl)sulfanylpropanoate
SMILESCC(=O)N[C@@H](CSCCC(=O)OC)C(=O)OC
InChIInChI=1S/C10H17NO5S/c1-7(12)11-8(10(14)16-3)6-17-5-4-9(13)15-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyUUWIGRAKKYJSQT-QMMMGPOBSA-N
MW263.31 g/mol
LogP0.00
Rot. Bonds9

About Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate

Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate (PubChem CID 187455) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(3-methoxy-3-oxopropyl)sulfanylpropanoate.

Molecular Properties

Compound NameMethyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate
PubChem CID187455
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Namemethyl (2R)-2-acetamido-3-(3-methoxy-3-oxopropyl)sulfanylpropanoate
SMILESCC(=O)N[C@@H](CSCCC(=O)OC)C(=O)OC
InChIInChI=1S/C10H17NO5S/c1-7(12)11-8(10(14)16-3)6-17-5-4-9(13)15-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyUUWIGRAKKYJSQT-QMMMGPOBSA-N
XLogP0.00
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity282

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
N,S-Diacetylcysteine
CID 65690
N,S-Diacetyl-L-cysteine methyl ester
CID 88148
L-Cysteine, N-acetyl-, methyl ester
CID 6542158
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
Methyl 6,6-dimethyl-5-oxo-3-thiomorpholinecarboxylate
CID 3756124
Methyl 2-acetamido-3-sulfanylpropanoate
CID 3613404
Ethyl 2-[(tert-butoxycarbonyl)amino]-3-[(2-ethoxy-2-oxoethyl)sulfanyl]propanoate
CID 2765842
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
(2S)-2-acetamido-3-ethylsulfanylpropanoic acid
CID 70695244
N-Acetyl-S-(3-hydroxypropyl)-DL-cysteine
CID 3371179
Dimethyl diacetyl cystinate
CID 12997931

Frequently Asked Questions

What is the IUPAC name of Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate?
The IUPAC name of Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate (CID 187455) is methyl (2R)-2-acetamido-3-(3-methoxy-3-oxopropyl)sulfanylpropanoate.
What is the SMILES notation for Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate?
The canonical SMILES for Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate is CC(=O)N[C@@H](CSCCC(=O)OC)C(=O)OC.
What is the InChIKey of Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate?
The InChIKey is UUWIGRAKKYJSQT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-7(12)11-8(10(14)16-3)6-17-5-4-9(13)15-2/h8H,4-6H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate?
Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate has a molecular weight of 263.31 g/mol, XLogP of 0.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2R)-2-acetamido-3-(2-methoxycarbonylethylsulfanyl)propanoate is sourced from PubChem (CID 187455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).