(2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid

C17H19NO4S2 — CID 100820557

IUPAC(2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc2c3c(cccc13)CC2)C(=O)O
InChIInChI=1S/C17H19NO4S2/c1-23-10-9-14(17(19)20)18-24(21,22)15-8-7-12-6-5-11-3-2-4-13(15)16(11)12/h2-4,7-8,14,18H,5-6,9-10H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyAORIJEBEWNQRLS-CQSZACIVSA-N
MW365.48 g/mol
LogP2.42
Rot. Bonds7

About (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 100820557) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid
PubChem CID100820557
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Name(2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc2c3c(cccc13)CC2)C(=O)O
InChIInChI=1S/C17H19NO4S2/c1-23-10-9-14(17(19)20)18-24(21,22)15-8-7-12-6-5-11-3-2-4-13(15)16(11)12/h2-4,7-8,14,18H,5-6,9-10H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyAORIJEBEWNQRLS-CQSZACIVSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2241540
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906681
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 116527289
(2R)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906676
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid (CID 100820557) is (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1ccc2c3c(cccc13)CC2)C(=O)O.
What is the InChIKey of (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is AORIJEBEWNQRLS-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-23-10-9-14(17(19)20)18-24(21,22)15-8-7-12-6-5-11-3-2-4-13(15)16(11)12/h2-4,7-8,14,18H,5-6,9-10H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 365.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 100820557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).