(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane

C23H43N3O4 — CID 142814028

IUPAC(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane
SMILESCCC.CCC(C)N1CCCCC1C(=O)NC(C(=O)NC/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C20H35N3O4.C3H8/c1-6-15(5)23-12-8-7-9-16(23)18(24)22-17(13(2)3)19(25)21-11-10-14(4)20(26)27;1-3-2/h10,13,15-17H,6-9,11-12H2,1-5H3,(H,21,25)(H,22,24)(H,26,27);3H2,1-2H3/b14-10+;
InChIKeyDKYQCTMEPGUATP-KMZJGFRYSA-N
MW425.61 g/mol
LogP3.34
Rot. Bonds9

About (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane

(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane (PubChem CID 142814028) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

Compound Name(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane
PubChem CID142814028
Molecular FormulaC23H43N3O4
Molecular Weight425.61 g/mol
Exact Mass425.33
IUPAC Name(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane
SMILESCCC.CCC(C)N1CCCCC1C(=O)NC(C(=O)NC/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C20H35N3O4.C3H8/c1-6-15(5)23-12-8-7-9-16(23)18(24)22-17(13(2)3)19(25)21-11-10-14(4)20(26)27;1-3-2/h10,13,15-17H,6-9,11-12H2,1-5H3,(H,21,25)(H,22,24)(H,26,27);3H2,1-2H3/b14-10+;
InChIKeyDKYQCTMEPGUATP-KMZJGFRYSA-N
XLogP3.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 53.34
H-Bond Donors ≤ 53
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]amino]-2-methylbut-2-enoic acid;propane with MolForge

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Launch Full Analysis

Related Compounds

ethane;(E)-2-methyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]but-2-enoic acid;propane
CID 143024162
(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2,5-dimethylhex-2-enoic acid
CID 21031673
(E,4S,7S)-7-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-2,8-dimethyl-6-oxo-4-propan-2-ylnon-2-enoic acid
CID 152958248
(4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 90706524
1-butan-2-yl-N-[1-[[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 71099424
(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 90802925
(E,4S)-2,5-dimethyl-4-[[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 71210973
(E)-2,5-dimethyl-4-[[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 21031743
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoic acid
CID 71013039
(E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[(2R)-1-pentan-3-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoic acid
CID 147828796
ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90813268
ethyl (E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649836

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane?
The IUPAC name of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane (CID 142814028) is (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane.
What is the SMILES notation for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane?
The canonical SMILES for (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane is CCC.CCC(C)N1CCCCC1C(=O)NC(C(=O)NC/C=C(\C)C(=O)O)C(C)C.
What is the InChIKey of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane?
The InChIKey is DKYQCTMEPGUATP-KMZJGFRYSA-N. The full InChI is InChI=1S/C20H35N3O4.C3H8/c1-6-15(5)23-12-8-7-9-16(23)18(24)22-17(13(2)3)19(25)21-11-10-14(4)20(26)27;1-3-2/h10,13,15-17H,6-9,11-12H2,1-5H3,(H,21,25)(H,22,24)(H,26,27);3H2,1-2H3/b14-10+;.
What are the key properties of (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane?
(E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]amino]-2-methylbut-2-enoic acid;propane has a molecular weight of 425.61 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 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]amino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 142814028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).