(E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C21H39N3O4 — CID 21031757

IUPAC(E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C(N)C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H39N3O4/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(21(7,8)9)23-17(25)15(22)20(4,5)6/h11-12,14-16H,22H2,1-10H3,(H,23,25)(H,27,28)/b13-11+
InChIKeyJPWXEIMANZYWOL-ACCUITESSA-N
MW397.56 g/mol
LogP2.40
Rot. Bonds7

About (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 21031757) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID21031757
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Name(E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESC/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C(N)C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H39N3O4/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(21(7,8)9)23-17(25)15(22)20(4,5)6/h11-12,14-16H,22H2,1-10H3,(H,23,25)(H,27,28)/b13-11+
InChIKeyJPWXEIMANZYWOL-ACCUITESSA-N
XLogP2.40
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.40
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-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 21031757) is (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C(N)C(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is JPWXEIMANZYWOL-ACCUITESSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-12(2)14(11-13(3)19(27)28)24(10)18(26)16(21(7,8)9)23-17(25)15(22)20(4,5)6/h11-12,14-16H,22H2,1-10H3,(H,23,25)(H,27,28)/b13-11+.
What are the key properties of (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 397.56 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 21031757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).