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

C17H29FN2O4 — CID 145131420

IUPAC(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)CC(C)(C)F)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H29FN2O4/c1-11(15(23)24)8-9-20(7)14(22)13(16(2,3)4)19-12(21)10-17(5,6)18/h8,13H,9-10H2,1-7H3,(H,19,21)(H,23,24)/b11-8+
InChIKeyBPNASNLNZCLSEE-DHZHZOJOSA-N
MW344.43 g/mol
LogP2.14
Rot. Bonds7

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

(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (PubChem CID 145131420) has the molecular formula C17H29FN2O4 and a molecular weight of 344.43 g/mol. Its IUPAC name is (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
PubChem CID145131420
Molecular FormulaC17H29FN2O4
Molecular Weight344.43 g/mol
Exact Mass344.21
IUPAC Name(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)CC(C)(C)F)C(C)(C)C)C(=O)O
InChIInChI=1S/C17H29FN2O4/c1-11(15(23)24)8-9-20(7)14(22)13(16(2,3)4)19-12(21)10-17(5,6)18/h8,13H,9-10H2,1-7H3,(H,19,21)(H,23,24)/b11-8+
InChIKeyBPNASNLNZCLSEE-DHZHZOJOSA-N
XLogP2.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.14
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-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid (CID 145131420) is (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is C/C(=C\CN(C)C(=O)C(NC(=O)CC(C)(C)F)C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is BPNASNLNZCLSEE-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H29FN2O4/c1-11(15(23)24)8-9-20(7)14(22)13(16(2,3)4)19-12(21)10-17(5,6)18/h8,13H,9-10H2,1-7H3,(H,19,21)(H,23,24)/b11-8+.
What are the key properties of (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 344.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 145131420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).