ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C20H37N3O4 — CID 58822411

IUPACethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)[C@@H](NC(=O)CNC)C(C)(C)C
InChIInChI=1S/C20H37N3O4/c1-10-27-19(26)14(4)11-15(13(2)3)23(9)18(25)17(20(5,6)7)22-16(24)12-21-8/h11,13,15,17,21H,10,12H2,1-9H3,(H,22,24)/b14-11+/t15?,17-/m1/s1
InChIKeyLWHPQLRJFKTITC-SIUIXJKWSA-N
MW383.53 g/mol
LogP1.73
Rot. Bonds9

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 58822411) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID58822411
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)[C@@H](NC(=O)CNC)C(C)(C)C
InChIInChI=1S/C20H37N3O4/c1-10-27-19(26)14(4)11-15(13(2)3)23(9)18(25)17(20(5,6)7)22-16(24)12-21-8/h11,13,15,17,21H,10,12H2,1-9H3,(H,22,24)/b14-11+/t15?,17-/m1/s1
InChIKeyLWHPQLRJFKTITC-SIUIXJKWSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 58822411) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)[C@@H](NC(=O)CNC)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is LWHPQLRJFKTITC-SIUIXJKWSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-10-27-19(26)14(4)11-15(13(2)3)23(9)18(25)17(20(5,6)7)22-16(24)12-21-8/h11,13,15,17,21H,10,12H2,1-9H3,(H,22,24)/b14-11+/t15?,17-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 383.53 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 58822411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).