(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid

C21H18N2O4S — CID 70246960

IUPAC(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILESC[C@@](Cc1ccc(C#N)cc1)(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C21H18N2O4S/c1-21(20(24)25,13-15-6-8-16(14-22)9-7-15)23-28(26,27)19-11-10-17-4-2-3-5-18(17)12-19/h2-12,23H,13H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyFTNHTNMNQNGASC-NRFANRHFSA-N
MW394.45 g/mol
LogP3.08
Rot. Bonds6

About (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid

(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid (PubChem CID 70246960) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid
PubChem CID70246960
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILESC[C@@](Cc1ccc(C#N)cc1)(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C21H18N2O4S/c1-21(20(24)25,13-15-6-8-16(14-22)9-7-15)23-28(26,27)19-11-10-17-4-2-3-5-18(17)12-19/h2-12,23H,13H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyFTNHTNMNQNGASC-NRFANRHFSA-N
XLogP3.08
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
(4-cyanophenyl)methyl 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906463
3-(4-cyanophenyl)-3-methyl-2-(naphthalen-2-ylsulfonylamino)heptanamide
CID 56991767
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 67912476
N-[(4-cyanophenyl)methyl]-N'-naphthalen-2-ylsulfonylpiperidine-1-carbohydrazide
CID 11037691
3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19608647
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45475653
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 79186574
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-ethyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 54212480
3-(6-cyanonaphthalen-2-yl)-2,2-dimethylpropanoic acid
CID 150624746
N-(4-cyanophenyl)sulfonyl-2-methyl-2-phenylpropanamide
CID 51086068

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid (CID 70246960) is (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid is C[C@@](Cc1ccc(C#N)cc1)(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The InChIKey is FTNHTNMNQNGASC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-21(20(24)25,13-15-6-8-16(14-22)9-7-15)23-28(26,27)19-11-10-17-4-2-3-5-18(17)12-19/h2-12,23H,13H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
(2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid has a molecular weight of 394.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyanophenyl)-2-methyl-2-(naphthalen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 70246960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).