(2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

C26H28N2O5S — CID 71304796

IUPAC(2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
InChIKeyBKYHPXRQAHYJBN-XMMPIXPASA-N
MW480.59 g/mol
LogP3.88
Rot. Bonds10

About (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 71304796) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID71304796
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name(2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
InChIKeyBKYHPXRQAHYJBN-XMMPIXPASA-N
XLogP3.88
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 71304796) is (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is BKYHPXRQAHYJBN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 480.59 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 71304796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).