(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid

C13H17N3O4S — CID 122069472

IUPAC(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid
SMILESCCN(CCC#N)S(=O)(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17N3O4S/c1-2-16(10-6-9-14)21(19,20)15-12(13(17)18)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,10H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyBORSXGGUUPMKRD-GFCCVEGCSA-N
MW311.36 g/mol
LogP0.88
Rot. Bonds8

About (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid

(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid (PubChem CID 122069472) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid
PubChem CID122069472
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid
SMILESCCN(CCC#N)S(=O)(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H17N3O4S/c1-2-16(10-6-9-14)21(19,20)15-12(13(17)18)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,10H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyBORSXGGUUPMKRD-GFCCVEGCSA-N
XLogP0.88
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid
CID 103862421
(2S)-2-[[2-(diethylsulfamoyl)acetyl]amino]-2-phenylacetic acid
CID 119372250
N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
CID 54992479
2-(butylsulfonylamino)-2-phenylacetic acid
CID 16775375
(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444
(2R)-N-(2-cyanoethyl)-N-ethyl-3-methyl-2-phenylbutanamide
CID 97329844
[(1S)-1-(diethylsulfamoylamino)-2-hydroxyethyl]benzene
CID 103825683
methyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]-2-phenylacetate
CID 122157295
(2S)-N,N-diethyl-2-(methanesulfonamido)-2-phenylacetamide
CID 110287123
N-(2-cyanoethyl)-N-ethylnaphthalene-1-sulfonamide
CID 115684154
(2R)-2-[[4-(diethylsulfamoyl)benzoyl]amino]-2-phenylacetic acid
CID 119367792
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid (CID 122069472) is (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid is CCN(CCC#N)S(=O)(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid?
The InChIKey is BORSXGGUUPMKRD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-16(10-6-9-14)21(19,20)15-12(13(17)18)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,10H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid?
(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 122069472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).