ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate

C9H17NO5S — CID 124671880

IUPACethyl (2R)-2-acetamido-4-methylsulfonylbutanoate
SMILESCCOC(=O)[C@@H](CCS(C)(=O)=O)NC(C)=O
InChIInChI=1S/C9H17NO5S/c1-4-15-9(12)8(10-7(2)11)5-6-16(3,13)14/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m1/s1
InChIKeyGXZRFNDVSWPMNU-MRVPVSSYSA-N
MW251.30 g/mol
LogP-0.51
Rot. Bonds6

About ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate

ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate (PubChem CID 124671880) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-4-methylsulfonylbutanoate
PubChem CID124671880
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Nameethyl (2R)-2-acetamido-4-methylsulfonylbutanoate
SMILESCCOC(=O)[C@@H](CCS(C)(=O)=O)NC(C)=O
InChIInChI=1S/C9H17NO5S/c1-4-15-9(12)8(10-7(2)11)5-6-16(3,13)14/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m1/s1
InChIKeyGXZRFNDVSWPMNU-MRVPVSSYSA-N
XLogP-0.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

ethyl 2-acetamido-4-methoxybutanoate
CID 137321070
N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)acetamide
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ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2S)-2-acetamido-5-bromooctanoate
CID 86653823
ethyl (2R)-2-acetamidohept-5-ynoate
CID 156662212
ethyl (2S)-2-acetamidohept-5-ynoate
CID 159702175
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
2-acetamido-N-(2,6-dimethylphenyl)-4-methylsulfonylbutanamide
CID 4121059
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
ethyl 2-acetamido-4-bromopent-4-enoate
CID 11086621
ethyl 2-acetamido-4-iodopent-4-enoate
CID 15182780

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate?
The IUPAC name of ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate (CID 124671880) is ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate is CCOC(=O)[C@@H](CCS(C)(=O)=O)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate?
The InChIKey is GXZRFNDVSWPMNU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-4-15-9(12)8(10-7(2)11)5-6-16(3,13)14/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate?
ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate has a molecular weight of 251.30 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate is sourced from PubChem (CID 124671880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).