(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid

C25H38N2O4 — CID 142877281

IUPAC(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)[C@@H](NC(=O)CC(C)(C)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C25H38N2O4/c1-16-12-17(2)14-19(13-16)25(7,8)15-20(28)26-21(24(4,5)6)22(29)27(9)11-10-18(3)23(30)31/h10,12-14,21H,11,15H2,1-9H3,(H,26,28)(H,30,31)/b18-10+/t21-/m1/s1
InChIKeyBHXFPWPJLFNDHB-VGPFOZRTSA-N
MW430.59 g/mol
LogP3.99
Rot. Bonds8

About (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid

(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 142877281) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID142877281
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)[C@@H](NC(=O)CC(C)(C)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C25H38N2O4/c1-16-12-17(2)14-19(13-16)25(7,8)15-20(28)26-21(24(4,5)6)22(29)27(9)11-10-18(3)23(30)31/h10,12-14,21H,11,15H2,1-9H3,(H,26,28)(H,30,31)/b18-10+/t21-/m1/s1
InChIKeyBHXFPWPJLFNDHB-VGPFOZRTSA-N
XLogP3.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 142877281) is (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is C/C(=C\CN(C)C(=O)[C@@H](NC(=O)CC(C)(C)c1cc(C)cc(C)c1)C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is BHXFPWPJLFNDHB-VGPFOZRTSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-16-12-17(2)14-19(13-16)25(7,8)15-20(28)26-21(24(4,5)6)22(29)27(9)11-10-18(3)23(30)31/h10,12-14,21H,11,15H2,1-9H3,(H,26,28)(H,30,31)/b18-10+/t21-/m1/s1.
What are the key properties of (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 430.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-2-[[3-(3,5-dimethylphenyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 142877281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).