(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane

C24H45N3O4 — CID 142813698

About (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane

(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane (PubChem CID 142813698) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane.

Molecular Properties

• Compound Name: (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane
• PubChem CID: 142813698
• Molecular Formula: C24H45N3O4
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.34
• IUPAC Name: (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane
• SMILES: CCC.CC[C@H](C)C(NC(=O)C1CCCCN1C(C)C)C(=O)N(C)C/C=C(\C)C(=O)O
• InChI: InChI=1S/C21H37N3O4.C3H8/c1-7-15(4)18(20(26)23(6)13-11-16(5)21(27)28)22-19(25)17-10-8-9-12-24(17)14(2)3;1-3-2/h11,14-15,17-18H,7-10,12-13H2,1-6H3,(H,22,25)(H,27,28);3H2,1-2H3/b16-11+;/t15-,17?,18?;/m0./s1
• InChIKey: LHEZHTBQOJYINA-JCRZVUAXSA-N
• XLogP: 3.69
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane?

The IUPAC name of (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane (CID 142813698) is (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane.

What is the SMILES notation for (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane?

The canonical SMILES for (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane is CCC.CC[C@H](C)C(NC(=O)C1CCCCN1C(C)C)C(=O)N(C)C/C=C(\C)C(=O)O.

What is the InChIKey of (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane?

The InChIKey is LHEZHTBQOJYINA-JCRZVUAXSA-N. The full InChI is InChI=1S/C21H37N3O4.C3H8/c1-7-15(4)18(20(26)23(6)13-11-16(5)21(27)28)22-19(25)17-10-8-9-12-24(17)14(2)3;1-3-2/h11,14-15,17-18H,7-10,12-13H2,1-6H3,(H,22,25)(H,27,28);3H2,1-2H3/b16-11+;/t15-,17?,18?;/m0./s1.

What are the key properties of (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane?

(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane has a molecular weight of 439.64 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane is sourced from PubChem (CID 142813698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).