(2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid

C23H28N2O4 — CID 122184723

IUPAC(2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)O)c2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-4-5-9-21(26)24-19-12-10-18(11-13-19)22(27)25-20-8-6-7-17(15-20)14-16(2)23(28)29/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t16-/m0/s1
InChIKeyQGBDJBQHHKZURZ-INIZCTEOSA-N
MW396.49 g/mol
LogP4.72
Rot. Bonds10

About (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid

(2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 122184723) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID122184723
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)O)c2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-4-5-9-21(26)24-19-12-10-18(11-13-19)22(27)25-20-8-6-7-17(15-20)14-16(2)23(28)29/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t16-/m0/s1
InChIKeyQGBDJBQHHKZURZ-INIZCTEOSA-N
XLogP4.72
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid (CID 122184723) is (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid is CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is QGBDJBQHHKZURZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-4-5-9-21(26)24-19-12-10-18(11-13-19)22(27)25-20-8-6-7-17(15-20)14-16(2)23(28)29/h6-8,10-13,15-16H,3-5,9,14H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid?
(2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 122184723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).