(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid

C23H41N3O4 — CID 21031698

IUPAC(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid
SMILESCCC(/C=C(\C)C(=O)O)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)CC)C(C)C
InChIInChI=1S/C23H41N3O4/c1-8-17(6)26-13-11-10-12-19(26)21(27)24-20(15(3)4)22(28)25(7)18(9-2)14-16(5)23(29)30/h14-15,17-20H,8-13H2,1-7H3,(H,24,27)(H,29,30)/b16-14+
InChIKeyVEPYBLNXFDUVSM-JQIJEIRASA-N
MW423.60 g/mol
LogP3.05
Rot. Bonds10

About (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid

(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid (PubChem CID 21031698) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid
PubChem CID21031698
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid
SMILESCCC(/C=C(\C)C(=O)O)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)CC)C(C)C
InChIInChI=1S/C23H41N3O4/c1-8-17(6)26-13-11-10-12-19(26)21(27)24-20(15(3)4)22(28)25(7)18(9-2)14-16(5)23(29)30/h14-15,17-20H,8-13H2,1-7H3,(H,24,27)(H,29,30)/b16-14+
InChIKeyVEPYBLNXFDUVSM-JQIJEIRASA-N
XLogP3.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

E-7974
CID 10127315
L-Valinamide, N,3-dimethyl-L-valyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl]-N,3-dimethyl-
CID 9844516
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 9908805
(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)octanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 10027606
4-{[2-(3-Cyclohexyl-3-methyl-2-methylamino-butyrylamino)-3,3-dimethyl-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid
CID 10254551
(E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 10894587
(E,4S)-4-[[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11014070
(E,4S)-4-[[(2S)-2-[2-(cyclohexylamino)propanoylamino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 46889725
(E,4S)-4-[[(2R)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 59234345
ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylhex-2-enoate
CID 163669525
N-[1-[[(E)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 21032193
N-[(2S)-1-[[(E,3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58649777

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid (CID 21031698) is (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid is CCC(/C=C(\C)C(=O)O)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)CC)C(C)C.
What is the InChIKey of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid?
The InChIKey is VEPYBLNXFDUVSM-JQIJEIRASA-N. The full InChI is InChI=1S/C23H41N3O4/c1-8-17(6)26-13-11-10-12-19(26)21(27)24-20(15(3)4)22(28)25(7)18(9-2)14-16(5)23(29)30/h14-15,17-20H,8-13H2,1-7H3,(H,24,27)(H,29,30)/b16-14+.
What are the key properties of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid?
(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid has a molecular weight of 423.60 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoic acid is sourced from PubChem (CID 21031698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).