ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate

C12H13Cl2NO5S — CID 57242448

IUPACethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCCS(=O)(=O)OC(=O)[C@H](N)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO5S/c1-2-21(18,19)20-12(17)10(15)6-11(16)7-3-4-8(13)9(14)5-7/h3-5,10H,2,6,15H2,1H3/t10-/m1/s1
InChIKeyBGRSJKZKDHHORI-SNVBAGLBSA-N
MW354.21 g/mol
LogP1.79
Rot. Bonds6

About ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate

ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate (PubChem CID 57242448) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
PubChem CID57242448
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Nameethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCCS(=O)(=O)OC(=O)[C@H](N)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO5S/c1-2-21(18,19)20-12(17)10(15)6-11(16)7-3-4-8(13)9(14)5-7/h3-5,10H,2,6,15H2,1H3/t10-/m1/s1
InChIKeyBGRSJKZKDHHORI-SNVBAGLBSA-N
XLogP1.79
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid hydrochloride
CID 9926280
2-Amino-4-(3,4-dichloro-phenyl)-4-oxo-butyric acid
CID 9926281
RE6T5F5CZ4
CID 9860382
ethyl (2R,3R)-3-chloro-4-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062467
TM84M5L4V2
CID 9948694
(2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
CID 11437997
(2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
CID 18393848
methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate;hydrochloride
CID 20640799
methyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 20640800
methyl (2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoate
CID 20640801
(2R)-4-(3,4-dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid
CID 20640807
4-(3,4-Dichlorophenyl)-2-(methanesulfonamido)-4-oxobutanoic acid
CID 22012675

Frequently Asked Questions

What is the IUPAC name of ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The IUPAC name of ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate (CID 57242448) is ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate.
What is the SMILES notation for ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The canonical SMILES for ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate is CCS(=O)(=O)OC(=O)[C@H](N)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
The InChIKey is BGRSJKZKDHHORI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-2-21(18,19)20-12(17)10(15)6-11(16)7-3-4-8(13)9(14)5-7/h3-5,10H,2,6,15H2,1H3/t10-/m1/s1.
What are the key properties of ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate?
ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate has a molecular weight of 354.21 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfonyl (2R)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 57242448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).