(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C24H28N2O3 — CID 52915438

IUPAC(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H28N2O3/c1-4-5-10-22(27)26(23(17(2)3)24(28)29)16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25/h6-9,11-14,17,23H,4-5,10,16H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyRPEKUWAESSKCLD-QHCPKHFHSA-N
MW392.50 g/mol
LogP4.85
Rot. Bonds9

About (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 52915438) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID52915438
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H28N2O3/c1-4-5-10-22(27)26(23(17(2)3)24(28)29)16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25/h6-9,11-14,17,23H,4-5,10,16H2,1-3H3,(H,28,29)/t23-/m0/s1
InChIKeyRPEKUWAESSKCLD-QHCPKHFHSA-N
XLogP4.85
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 52915438) is (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is RPEKUWAESSKCLD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-5-10-22(27)26(23(17(2)3)24(28)29)16-18-11-13-19(14-12-18)21-9-7-6-8-20(21)15-25/h6-9,11-14,17,23H,4-5,10,16H2,1-3H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 392.50 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 52915438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).