methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate

C18H25NO5 — CID 15320794

IUPACmethyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate
SMILESC=C(C[C@@H]([C@H](C)O)N(Cc1ccccc1)C(=O)OCC)C(=O)OC
InChIInChI=1S/C18H25NO5/c1-5-24-18(22)19(12-15-9-7-6-8-10-15)16(14(3)20)11-13(2)17(21)23-4/h6-10,14,16,20H,2,5,11-12H2,1,3-4H3/t14-,16-/m0/s1
InChIKeyWBPGGNRZHZBURN-HOCLYGCPSA-N
MW335.40 g/mol
LogP2.51
Rot. Bonds8

About methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate

methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate (PubChem CID 15320794) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate
PubChem CID15320794
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate
SMILESC=C(C[C@@H]([C@H](C)O)N(Cc1ccccc1)C(=O)OCC)C(=O)OC
InChIInChI=1S/C18H25NO5/c1-5-24-18(22)19(12-15-9-7-6-8-10-15)16(14(3)20)11-13(2)17(21)23-4/h6-10,14,16,20H,2,5,11-12H2,1,3-4H3/t14-,16-/m0/s1
InChIKeyWBPGGNRZHZBURN-HOCLYGCPSA-N
XLogP2.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.51
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 methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate?
The IUPAC name of methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate (CID 15320794) is methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate.
What is the SMILES notation for methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate?
The canonical SMILES for methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate is C=C(C[C@@H]([C@H](C)O)N(Cc1ccccc1)C(=O)OCC)C(=O)OC.
What is the InChIKey of methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate?
The InChIKey is WBPGGNRZHZBURN-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-24-18(22)19(12-15-9-7-6-8-10-15)16(14(3)20)11-13(2)17(21)23-4/h6-10,14,16,20H,2,5,11-12H2,1,3-4H3/t14-,16-/m0/s1.
What are the key properties of methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate?
methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate has a molecular weight of 335.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-[benzyl(ethoxycarbonyl)amino]-5-hydroxy-2-methylidenehexanoate is sourced from PubChem (CID 15320794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).