ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate

C18H32N2O6 — CID 121380112

IUPACethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate
SMILESC=CCOC(=O)NC(C(=O)NC(C(=O)OCC)C(O)(CC)CC)C(C)C
InChIInChI=1S/C18H32N2O6/c1-7-11-26-17(23)19-13(12(5)6)15(21)20-14(16(22)25-10-4)18(24,8-2)9-3/h7,12-14,24H,1,8-11H2,2-6H3,(H,19,23)(H,20,21)
InChIKeyWSHAHRRZUHLALC-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.52
Rot. Bonds11

About ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate

ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate (PubChem CID 121380112) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate
PubChem CID121380112
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Nameethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate
SMILESC=CCOC(=O)NC(C(=O)NC(C(=O)OCC)C(O)(CC)CC)C(C)C
InChIInChI=1S/C18H32N2O6/c1-7-11-26-17(23)19-13(12(5)6)15(21)20-14(16(22)25-10-4)18(24,8-2)9-3/h7,12-14,24H,1,8-11H2,2-6H3,(H,19,23)(H,20,21)
InChIKeyWSHAHRRZUHLALC-UHFFFAOYSA-N
XLogP1.52
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate?
The IUPAC name of ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate (CID 121380112) is ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate.
What is the SMILES notation for ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate?
The canonical SMILES for ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate is C=CCOC(=O)NC(C(=O)NC(C(=O)OCC)C(O)(CC)CC)C(C)C.
What is the InChIKey of ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate?
The InChIKey is WSHAHRRZUHLALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-7-11-26-17(23)19-13(12(5)6)15(21)20-14(16(22)25-10-4)18(24,8-2)9-3/h7,12-14,24H,1,8-11H2,2-6H3,(H,19,23)(H,20,21).
What are the key properties of ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate?
ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate has a molecular weight of 372.46 g/mol, XLogP of 1.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-hydroxy-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoate is sourced from PubChem (CID 121380112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).