benzyl (2S)-2-amino-4-methylsulfonylbutanoate

C12H17NO4S — CID 22869170

IUPACbenzyl (2S)-2-amino-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(15,16)8-7-11(13)12(14)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m0/s1
InChIKeyJBXIKPLIMNWLKF-NSHDSACASA-N
MW271.34 g/mol
LogP0.49
Rot. Bonds6

About benzyl (2S)-2-amino-4-methylsulfonylbutanoate

benzyl (2S)-2-amino-4-methylsulfonylbutanoate (PubChem CID 22869170) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is benzyl (2S)-2-amino-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-4-methylsulfonylbutanoate
PubChem CID22869170
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namebenzyl (2S)-2-amino-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(15,16)8-7-11(13)12(14)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m0/s1
InChIKeyJBXIKPLIMNWLKF-NSHDSACASA-N
XLogP0.49
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-amino-4-methylsulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
benzyl (2S)-2-amino-5-(methanesulfonamido)-5-oxopentanoate
CID 54570824
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl 2-amino-4-iodobutanoate
CID 141050594
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylsulfonylbutanamide
CID 107860995
benzyl 2,3-diaminopropanoate
CID 19891176
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-4-methylsulfonylbutanoate?
The IUPAC name of benzyl (2S)-2-amino-4-methylsulfonylbutanoate (CID 22869170) is benzyl (2S)-2-amino-4-methylsulfonylbutanoate.
What is the SMILES notation for benzyl (2S)-2-amino-4-methylsulfonylbutanoate?
The canonical SMILES for benzyl (2S)-2-amino-4-methylsulfonylbutanoate is CS(=O)(=O)CC[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-4-methylsulfonylbutanoate?
The InChIKey is JBXIKPLIMNWLKF-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(15,16)8-7-11(13)12(14)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-4-methylsulfonylbutanoate?
benzyl (2S)-2-amino-4-methylsulfonylbutanoate has a molecular weight of 271.34 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-4-methylsulfonylbutanoate is sourced from PubChem (CID 22869170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).