ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate

C21H38N2O5 — CID 58822415

IUPACethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H38N2O5/c1-11-27-19(25)15(6)12-16(13(2)3)23(10)18(24)17(14(4)5)22-20(26)28-21(7,8)9/h12-14,16-17H,11H2,1-10H3,(H,22,26)/b15-12+/t16-,17?/m1/s1
InChIKeyIYODEPFQVJWRBR-HNMYFWJMSA-N
MW398.54 g/mol
LogP3.53
Rot. Bonds8

About ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate

ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate (PubChem CID 58822415) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate
PubChem CID58822415
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H38N2O5/c1-11-27-19(25)15(6)12-16(13(2)3)23(10)18(24)17(14(4)5)22-20(26)28-21(7,8)9/h12-14,16-17H,11H2,1-10H3,(H,22,26)/b15-12+/t16-,17?/m1/s1
InChIKeyIYODEPFQVJWRBR-HNMYFWJMSA-N
XLogP3.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate?
The IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate (CID 58822415) is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate?
The canonical SMILES for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate?
The InChIKey is IYODEPFQVJWRBR-HNMYFWJMSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-11-27-19(25)15(6)12-16(13(2)3)23(10)18(24)17(14(4)5)22-20(26)28-21(7,8)9/h12-14,16-17H,11H2,1-10H3,(H,22,26)/b15-12+/t16-,17?/m1/s1.
What are the key properties of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate?
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate has a molecular weight of 398.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hex-2-enoate is sourced from PubChem (CID 58822415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).