methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate

C9H17NO5S — CID 153493122

IUPACmethyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)[C@H](CS(=O)(=O)C(C)C)NC(C)=O
InChIInChI=1S/C9H17NO5S/c1-6(2)16(13,14)5-8(9(12)15-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t8-/m0/s1
InChIKeyNVCIZWTYSMBJNG-QMMMGPOBSA-N
MW251.30 g/mol
LogP-0.51
Rot. Bonds5

About methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate

methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate (PubChem CID 153493122) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate
PubChem CID153493122
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Namemethyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate
SMILESCOC(=O)[C@H](CS(=O)(=O)C(C)C)NC(C)=O
InChIInChI=1S/C9H17NO5S/c1-6(2)16(13,14)5-8(9(12)15-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t8-/m0/s1
InChIKeyNVCIZWTYSMBJNG-QMMMGPOBSA-N
XLogP-0.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
dimethyl (3R,5R)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate
CID 10944864
S-methyl-N-acetyl-L-cysteine methylester
CID 13059384
3-Thiomorpholinecarboxylic acid, methyl ester, 1,1-dioxide
CID 59215778
N-acetylmethionine sulfone(1-)
CID 28163197
(R)-N-acetyl-S-methyl-L-cysteine sulfoxide
CID 168007620
2-Acetamido-3-(acetylthio)propanoic acid, methyl ester
CID 536689
dimethyl (3R,5S)-1,1-dioxo-1,4-thiazinane-3,5-dicarboxylate
CID 10911973
methyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145981367
Methyl 2-acetamido-3-(4-isothiocyanatobutylsulfinyl)propanoate
CID 155542638
Methyl 2-acetamido-3-(4-isothiocyanatobutylsulfonyl)propanoate
CID 155548655
N-Acetyl-3-sulfonamoyl-L-alanine methyl ester
CID 98454

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate (CID 153493122) is methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate is COC(=O)[C@H](CS(=O)(=O)C(C)C)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate?
The InChIKey is NVCIZWTYSMBJNG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(2)16(13,14)5-8(9(12)15-4)10-7(3)11/h6,8H,5H2,1-4H3,(H,10,11)/t8-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate?
methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate has a molecular weight of 251.30 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-propan-2-ylsulfonylpropanoate is sourced from PubChem (CID 153493122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).