(2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid

C29H32N2O4 — CID 122184722

IUPAC(2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C29H32N2O4/c1-19(28(34)35)16-21-6-5-7-25(17-21)31-27(33)22-10-14-24(15-11-22)30-26(32)18-20-8-12-23(13-9-20)29(2,3)4/h5-15,17,19H,16,18H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t19-/m0/s1
InChIKeyQLYKQZVYUDGFFR-IBGZPJMESA-N
MW472.59 g/mol
LogP5.68
Rot. Bonds8

About (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid

(2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 122184722) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID122184722
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)O
InChIInChI=1S/C29H32N2O4/c1-19(28(34)35)16-21-6-5-7-25(17-21)31-27(33)22-10-14-24(15-11-22)30-26(32)18-20-8-12-23(13-9-20)29(2,3)4/h5-15,17,19H,16,18H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t19-/m0/s1
InChIKeyQLYKQZVYUDGFFR-IBGZPJMESA-N
XLogP5.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid (CID 122184722) is (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid is C[C@@H](Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(C(C)(C)C)cc3)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is QLYKQZVYUDGFFR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19(28(34)35)16-21-6-5-7-25(17-21)31-27(33)22-10-14-24(15-11-22)30-26(32)18-20-8-12-23(13-9-20)29(2,3)4/h5-15,17,19H,16,18H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t19-/m0/s1.
What are the key properties of (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid?
(2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 472.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 122184722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).