ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate

C20H35N3O4 — CID 143023882

IUPACethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCN(C)C(=O)CNC(=O)C1CCCCN1C(C)C
InChIInChI=1S/C20H35N3O4/c1-6-27-20(26)16(4)10-9-12-22(5)18(24)14-21-19(25)17-11-7-8-13-23(17)15(2)3/h10,15,17H,6-9,11-14H2,1-5H3,(H,21,25)/b16-10+
InChIKeyRDYGEGIISWOBDT-MHWRWJLKSA-N
MW381.52 g/mol
LogP1.72
Rot. Bonds9

About ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate

ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate (PubChem CID 143023882) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate
PubChem CID143023882
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Nameethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCN(C)C(=O)CNC(=O)C1CCCCN1C(C)C
InChIInChI=1S/C20H35N3O4/c1-6-27-20(26)16(4)10-9-12-22(5)18(24)14-21-19(25)17-11-7-8-13-23(17)15(2)3/h10,15,17H,6-9,11-14H2,1-5H3,(H,21,25)/b16-10+
InChIKeyRDYGEGIISWOBDT-MHWRWJLKSA-N
XLogP1.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate
CID 142813400
cyclopentane;ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate;propane
CID 142813821
ethyl 2-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
CID 91465722
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate
CID 91305002
ethyl (E,4R)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234418
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoate
CID 91397151
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 59234472
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-ethylamino]-2,5-dimethylhex-2-enoate
CID 90958135
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoate
CID 91538257
(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
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-(3-methylbutan-2-yl)piperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91473747

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate (CID 143023882) is ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate is CCOC(=O)/C(C)=C/CCN(C)C(=O)CNC(=O)C1CCCCN1C(C)C.
What is the InChIKey of ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate?
The InChIKey is RDYGEGIISWOBDT-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-6-27-20(26)16(4)10-9-12-22(5)18(24)14-21-19(25)17-11-7-8-13-23(17)15(2)3/h10,15,17H,6-9,11-14H2,1-5H3,(H,21,25)/b16-10+.
What are the key properties of ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate?
ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate has a molecular weight of 381.52 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate is sourced from PubChem (CID 143023882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).