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

C23H41N3O5 — CID 91062945

IUPACethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1COCCN1C)C(C)(C)C
InChIInChI=1S/C23H41N3O5/c1-10-31-22(29)16(4)13-17(15(2)3)26(9)21(28)19(23(5,6)7)24-20(27)18-14-30-12-11-25(18)8/h13,15,17-19H,10-12,14H2,1-9H3,(H,24,27)/t17-,18?,19-/m1/s1
InChIKeyWDXZDACMUXVTIR-ZYYFHIKCSA-N
MW439.60 g/mol
LogP1.84
Rot. Bonds8

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

ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 91062945) has the molecular formula C23H41N3O5 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID91062945
Molecular FormulaC23H41N3O5
Molecular Weight439.60 g/mol
Exact Mass439.30
IUPAC Nameethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1COCCN1C)C(C)(C)C
InChIInChI=1S/C23H41N3O5/c1-10-31-22(29)16(4)13-17(15(2)3)26(9)21(28)19(23(5,6)7)24-20(27)18-14-30-12-11-25(18)8/h13,15,17-19H,10-12,14H2,1-9H3,(H,24,27)/t17-,18?,19-/m1/s1
InChIKeyWDXZDACMUXVTIR-ZYYFHIKCSA-N
XLogP1.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 91062945) is ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1COCCN1C)C(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is WDXZDACMUXVTIR-ZYYFHIKCSA-N. The full InChI is InChI=1S/C23H41N3O5/c1-10-31-22(29)16(4)13-17(15(2)3)26(9)21(28)19(23(5,6)7)24-20(27)18-14-30-12-11-25(18)8/h13,15,17-19H,10-12,14H2,1-9H3,(H,24,27)/t17-,18?,19-/m1/s1.
What are the key properties of ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 439.60 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(4-methylmorpholine-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 91062945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).