(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid

C20H23N3O5S — CID 18337561

IUPAC(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3nc[nH]c3c2)[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(2)19(20(24)25)23(11-14-4-9-17-18(10-14)22-12-21-17)29(26,27)16-7-5-15(28-3)6-8-16/h4-10,12-13,19H,11H2,1-3H3,(H,21,22)(H,24,25)/t19-/m1/s1
InChIKeyWJKMOHPIYMADBJ-LJQANCHMSA-N
MW417.49 g/mol
LogP2.87
Rot. Bonds8

About (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 18337561) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID18337561
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc3nc[nH]c3c2)[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(2)19(20(24)25)23(11-14-4-9-17-18(10-14)22-12-21-17)29(26,27)16-7-5-15(28-3)6-8-16/h4-10,12-13,19H,11H2,1-3H3,(H,21,22)(H,24,25)/t19-/m1/s1
InChIKeyWJKMOHPIYMADBJ-LJQANCHMSA-N
XLogP2.87
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 18337563
N-(3H-benzimidazol-5-yl)-4-methoxy-N-methylbenzenesulfonamide
CID 110869229
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
CID 23585918
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
2-(3H-benzimidazol-5-yl)-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 175654949
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid (CID 18337561) is (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is COc1ccc(S(=O)(=O)N(Cc2ccc3nc[nH]c3c2)[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is WJKMOHPIYMADBJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13(2)19(20(24)25)23(11-14-4-9-17-18(10-14)22-12-21-17)29(26,27)16-7-5-15(28-3)6-8-16/h4-10,12-13,19H,11H2,1-3H3,(H,21,22)(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 417.49 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18337561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).