(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid

C21H26N2O6S — CID 67584999

IUPAC(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c(CC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H26N2O6S/c1-14(2)20(21(25)26)23-30(27,28)18-10-9-17(29-3)11-16(18)12-19(24)22-13-15-7-5-4-6-8-15/h4-11,14,20,23H,12-13H2,1-3H3,(H,22,24)(H,25,26)/t20-/m1/s1
InChIKeyXHVPZLGFXBCDGK-HXUWFJFHSA-N
MW434.51 g/mol
LogP1.94
Rot. Bonds10

About (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 67584999) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID67584999
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c(CC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H26N2O6S/c1-14(2)20(21(25)26)23-30(27,28)18-10-9-17(29-3)11-16(18)12-19(24)22-13-15-7-5-4-6-8-15/h4-11,14,20,23H,12-13H2,1-3H3,(H,22,24)(H,25,26)/t20-/m1/s1
InChIKeyXHVPZLGFXBCDGK-HXUWFJFHSA-N
XLogP1.94
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate
CID 67585528
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55938697
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
N-[(4-methoxyphenyl)methyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 1304675
N-benzyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2598100
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid (CID 67584999) is (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid is COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c(CC(=O)NCc2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is XHVPZLGFXBCDGK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-14(2)20(21(25)26)23-30(27,28)18-10-9-17(29-3)11-16(18)12-19(24)22-13-15-7-5-4-6-8-15/h4-11,14,20,23H,12-13H2,1-3H3,(H,22,24)(H,25,26)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 434.51 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 67584999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).