(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid

C13H20N2O4S — CID 103862421

IUPAC(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid
SMILESCCCCN(C)S(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H20N2O4S/c1-3-4-10-15(2)20(18,19)14-12(13(16)17)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyJHGGJSXJVIHMJF-LBPRGKRZSA-N
MW300.38 g/mol
LogP1.38
Rot. Bonds8

About (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid

(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid (PubChem CID 103862421) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid
PubChem CID103862421
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid
SMILESCCCCN(C)S(=O)(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C13H20N2O4S/c1-3-4-10-15(2)20(18,19)14-12(13(16)17)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyJHGGJSXJVIHMJF-LBPRGKRZSA-N
XLogP1.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butylsulfonylamino)-2-phenylacetic acid
CID 16775375
(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid
CID 122069472
(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444
2-[2-[[butyl(methyl)sulfamoyl]amino]phenyl]acetic acid
CID 62535155
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid
CID 122069461
4-amino-2-[[butyl(methyl)sulfamoyl]amino]-4-oxobutanoic acid
CID 43169485
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
(2S)-2-[[butyl(methyl)sulfamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307217
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
CID 104896986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid (CID 103862421) is (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid is CCCCN(C)S(=O)(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid?
The InChIKey is JHGGJSXJVIHMJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-4-10-15(2)20(18,19)14-12(13(16)17)11-8-6-5-7-9-11/h5-9,12,14H,3-4,10H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid?
(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid has a molecular weight of 300.38 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 103862421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).