(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid

C20H37N3O4 — CID 142813563

IUPAC(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C20H37N3O4/c1-9-20(10-2,21-11-3)18(27)22-15(19(5,6)7)16(24)23(8)13-12-14(4)17(25)26/h12,15,21H,9-11,13H2,1-8H3,(H,22,27)(H,25,26)/b14-12+
InChIKeyCUCAPESAUHOZKI-WYMLVPIESA-N
MW383.53 g/mol
LogP2.17
Rot. Bonds10

About (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid

(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 142813563) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID142813563
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Name(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESCCNC(CC)(CC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C
InChIInChI=1S/C20H37N3O4/c1-9-20(10-2,21-11-3)18(27)22-15(19(5,6)7)16(24)23(8)13-12-14(4)17(25)26/h12,15,21H,9-11,13H2,1-8H3,(H,22,27)(H,25,26)/b14-12+
InChIKeyCUCAPESAUHOZKI-WYMLVPIESA-N
XLogP2.17
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 142813563) is (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is CCNC(CC)(CC)C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.
What is the InChIKey of (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is CUCAPESAUHOZKI-WYMLVPIESA-N. The full InChI is InChI=1S/C20H37N3O4/c1-9-20(10-2,21-11-3)18(27)22-15(19(5,6)7)16(24)23(8)13-12-14(4)17(25)26/h12,15,21H,9-11,13H2,1-8H3,(H,22,27)(H,25,26)/b14-12+.
What are the key properties of (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 383.53 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[[2-ethyl-2-(ethylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 142813563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).