(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane

About (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane

(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane (PubChem CID 142813694) has the molecular formula C26H51N3O4 and a molecular weight of 469.71 g/mol. Its IUPAC name is (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane.

Molecular Properties

Compound Name	(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane
PubChem CID	142813694
Molecular Formula	C26H51N3O4
Molecular Weight	469.71 g/mol
Exact Mass	469.39
IUPAC Name	(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane
SMILES	CC(C)C.CCC(C)CC(C)(NC)C(=O)NC(C(=O)N(C)C(C)/C=C(\C)C(=O)O)C(C)(C)C
InChI	InChI=1S/C22H41N3O4.C4H10/c1-11-14(2)13-22(8,23-9)20(29)24-17(21(5,6)7)18(26)25(10)16(4)12-15(3)19(27)28;1-4(2)3/h12,14,16-17,23H,11,13H2,1-10H3,(H,24,29)(H,27,28);4H,1-3H3/b15-12+;
InChIKey	XVXXESDSOZJSJG-JRUHLWALSA-N
XLogP	4.47
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.71
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane?

The IUPAC name of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane (CID 142813694) is (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane.

What is the SMILES notation for (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane?

The canonical SMILES for (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane is CC(C)C.CCC(C)CC(C)(NC)C(=O)NC(C(=O)N(C)C(C)/C=C(\C)C(=O)O)C(C)(C)C.

What is the InChIKey of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane?

The InChIKey is XVXXESDSOZJSJG-JRUHLWALSA-N. The full InChI is InChI=1S/C22H41N3O4.C4H10/c1-11-14(2)13-22(8,23-9)20(29)24-17(21(5,6)7)18(26)25(10)16(4)12-15(3)19(27)28;1-4(2)3/h12,14,16-17,23H,11,13H2,1-10H3,(H,24,29)(H,27,28);4H,1-3H3/b15-12+;.

What are the key properties of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane?

(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane has a molecular weight of 469.71 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)hexanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoic acid;2-methylpropane is sourced from PubChem (CID 142813694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).