(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid

C19H21N5O5S — CID 10526668

IUPAC(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIInChI=1S/C19H21N5O5S/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1
InChIKeyWOHFFTZCAUWMET-QGZVFWFLSA-N
MW431.47 g/mol
LogP1.73
Rot. Bonds8

About (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10526668) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10526668
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Name(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIInChI=1S/C19H21N5O5S/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1
InChIKeyWOHFFTZCAUWMET-QGZVFWFLSA-N
XLogP1.73
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]phenyl]sulfonylamino]butanoic acid
CID 174394958
methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate
CID 59902472
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
2-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]-methylamino]propanoic acid
CID 119358741
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573
2-[2-[2-[2-[4-[2-(4-methoxyphenyl)tetrazol-5-yl]benzoyl]oxyethoxy]ethoxy]ethoxy]ethyl 4-[2-(4-methoxyphenyl)tetrazol-5-yl]benzoate
CID 102143178
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607
2-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyltetrazole
CID 170913262
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 38047743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 10526668) is (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid is COc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1.
What is the InChIKey of (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is WOHFFTZCAUWMET-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-12(2)17(19(25)26)22-30(27,28)16-10-4-13(5-11-16)18-20-23-24(21-18)14-6-8-15(29-3)9-7-14/h4-12,17,22H,1-3H3,(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 431.47 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10526668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).