ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C23H43N3O5 — CID 11626381

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)O)C(C)(C)C
InChIInChI=1S/C23H43N3O5/c1-12-31-21(29)15(4)13-16(14(2)3)26(11)20(28)18(22(5,6)7)25-19(27)17(24-10)23(8,9)30/h13-14,16-18,24,30H,12H2,1-11H3,(H,25,27)/b15-13+/t16-,17-,18-/m1/s1
InChIKeyVDFXHEWJAMJPAY-PNDZZNQJSA-N
MW441.61 g/mol
LogP1.87
Rot. Bonds10

About ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 11626381) has the molecular formula C23H43N3O5 and a molecular weight of 441.61 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID11626381
Molecular FormulaC23H43N3O5
Molecular Weight441.61 g/mol
Exact Mass441.32
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)O)C(C)(C)C
InChIInChI=1S/C23H43N3O5/c1-12-31-21(29)15(4)13-16(14(2)3)26(11)20(28)18(22(5,6)7)25-19(27)17(24-10)23(8,9)30/h13-14,16-18,24,30H,12H2,1-11H3,(H,25,27)/b15-13+/t16-,17-,18-/m1/s1
InChIKeyVDFXHEWJAMJPAY-PNDZZNQJSA-N
XLogP1.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 11626381) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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)[C@@H](NC)C(C)(C)O)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is VDFXHEWJAMJPAY-PNDZZNQJSA-N. The full InChI is InChI=1S/C23H43N3O5/c1-12-31-21(29)15(4)13-16(14(2)3)26(11)20(28)18(22(5,6)7)25-19(27)17(24-10)23(8,9)30/h13-14,16-18,24,30H,12H2,1-11H3,(H,25,27)/b15-13+/t16-,17-,18-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 441.61 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-hydroxy-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 11626381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).