(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C35H33N3O4 — CID 71604130

IUPAC(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cccc(-c2ccc(-c3nc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)no3)cc2)c1
InChIInChI=1S/C35H33N3O4/c1-22-6-5-7-28(20-22)24-12-14-27(15-13-24)33-37-31(38-42-33)25-10-8-23(9-11-25)21-30(34(40)41)36-32(39)26-16-18-29(19-17-26)35(2,3)4/h5-20,30H,21H2,1-4H3,(H,36,39)(H,40,41)/t30-/m0/s1
InChIKeyYTYLAIUVSFEABP-PMERELPUSA-N
MW559.67 g/mol
LogP7.10
Rot. Bonds8

About (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 71604130) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID71604130
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cccc(-c2ccc(-c3nc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)no3)cc2)c1
InChIInChI=1S/C35H33N3O4/c1-22-6-5-7-28(20-22)24-12-14-27(15-13-24)33-37-31(38-42-33)25-10-8-23(9-11-25)21-30(34(40)41)36-32(39)26-16-18-29(19-17-26)35(2,3)4/h5-20,30H,21H2,1-4H3,(H,36,39)(H,40,41)/t30-/m0/s1
InChIKeyYTYLAIUVSFEABP-PMERELPUSA-N
XLogP7.10
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 71604130) is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1cccc(-c2ccc(-c3nc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)no3)cc2)c1.
What is the InChIKey of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is YTYLAIUVSFEABP-PMERELPUSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-22-6-5-7-28(20-22)24-12-14-27(15-13-24)33-37-31(38-42-33)25-10-8-23(9-11-25)21-30(34(40)41)36-32(39)26-16-18-29(19-17-26)35(2,3)4/h5-20,30H,21H2,1-4H3,(H,36,39)(H,40,41)/t30-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 559.67 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 71604130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).