(2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid

C19H21Cl2N5O4S — CID 54524166

IUPAC(2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(Cc2nc3nc(Cl)nc(Cl)c3[nH]2)cc1
InChIInChI=1S/C19H21Cl2N5O4S/c1-10(2)8-13(18(27)28)26(3)31(29,30)12-6-4-11(5-7-12)9-14-22-15-16(20)24-19(21)25-17(15)23-14/h4-7,10,13H,8-9H2,1-3H3,(H,27,28)(H,22,23,24,25)/t13-/m0/s1
InChIKeyYRYDYPZIBWNWNW-ZDUSSCGKSA-N
MW486.38 g/mol
LogP3.37
Rot. Bonds8

About (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid

(2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid (PubChem CID 54524166) has the molecular formula C19H21Cl2N5O4S and a molecular weight of 486.38 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid
PubChem CID54524166
Molecular FormulaC19H21Cl2N5O4S
Molecular Weight486.38 g/mol
Exact Mass485.07
IUPAC Name(2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(Cc2nc3nc(Cl)nc(Cl)c3[nH]2)cc1
InChIInChI=1S/C19H21Cl2N5O4S/c1-10(2)8-13(18(27)28)26(3)31(29,30)12-6-4-11(5-7-12)9-14-22-15-16(20)24-19(21)25-17(15)23-14/h4-7,10,13H,8-9H2,1-3H3,(H,27,28)(H,22,23,24,25)/t13-/m0/s1
InChIKeyYRYDYPZIBWNWNW-ZDUSSCGKSA-N
XLogP3.37
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[4-[(2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)methyl]phenyl]sulfonyl-methylamino]acetic acid
CID 54160318
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
CID 154081171
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
benzyl (2S)-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650939
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid (CID 54524166) is (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc(Cc2nc3nc(Cl)nc(Cl)c3[nH]2)cc1.
What is the InChIKey of (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid?
The InChIKey is YRYDYPZIBWNWNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21Cl2N5O4S/c1-10(2)8-13(18(27)28)26(3)31(29,30)12-6-4-11(5-7-12)9-14-22-15-16(20)24-19(21)25-17(15)23-14/h4-7,10,13H,8-9H2,1-3H3,(H,27,28)(H,22,23,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid?
(2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid has a molecular weight of 486.38 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,6-dichloro-7H-purin-8-yl)methyl]phenyl]sulfonyl-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 54524166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).