(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid

C21H22N2O4S — CID 152551518

IUPAC(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)c3ccc(C[C@H](N)C(=O)O)cc3)cccc12
InChIInChI=1S/C21H22N2O4S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)28(26,27)15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyYNOWVKVJFUNPQH-SFHVURJKSA-N
MW398.48 g/mol
LogP2.69
Rot. Bonds6

About (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid

(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid (PubChem CID 152551518) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid
PubChem CID152551518
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)c3ccc(C[C@H](N)C(=O)O)cc3)cccc12
InChIInChI=1S/C21H22N2O4S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)28(26,27)15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyYNOWVKVJFUNPQH-SFHVURJKSA-N
XLogP2.69
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid 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

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
CID 51049508
(2S)-2-amino-3-phenylpropanoic acid;naphthalene-1-sulfonamide
CID 122516263
2-amino-3-[2-chloro-6-(dimethylamino)phenyl]propanoic acid
CID 117358774
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
2,3-diamino-2-[5-(dimethylamino)naphthalen-1-yl]sulfonylpropanoic acid
CID 67365284
4-amino-1-chloro-5-[4-(2-methylphenyl)sulfonylphenyl]pentane-2,3-dione
CID 174689122
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
3-[5-(dimethylamino)naphthalen-1-yl]sulfonyliminopentanedioic acid
CID 10571679
(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
CID 70366843
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
CID 70476310
CID 70476310
2-amino-3-phenylpropanoic acid;ethane
CID 91596942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid (CID 152551518) is (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)c3ccc(C[C@H](N)C(=O)O)cc3)cccc12.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid?
The InChIKey is YNOWVKVJFUNPQH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-23(2)19-7-3-6-17-16(19)5-4-8-20(17)28(26,27)15-11-9-14(10-12-15)13-18(22)21(24)25/h3-12,18H,13,22H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid has a molecular weight of 398.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonylphenyl]propanoic acid is sourced from PubChem (CID 152551518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).