dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate

C19H25NO6 — CID 15327215

IUPACdimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate
SMILESCOC(=O)/C(C[C@H](OC(C)=O)C(=O)OC)=C(/C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO6/c1-12(15-9-7-6-8-10-15)20-13(2)16(18(22)24-4)11-17(19(23)25-5)26-14(3)21/h6-10,12,17,20H,11H2,1-5H3/b16-13-/t12-,17-/m0/s1
InChIKeyBUDPMQMCGZCWLH-IWLYLSDOSA-N
MW363.41 g/mol
LogP2.28
Rot. Bonds8

About dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate

dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate (PubChem CID 15327215) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate
PubChem CID15327215
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namedimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate
SMILESCOC(=O)/C(C[C@H](OC(C)=O)C(=O)OC)=C(/C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H25NO6/c1-12(15-9-7-6-8-10-15)20-13(2)16(18(22)24-4)11-17(19(23)25-5)26-14(3)21/h6-10,12,17,20H,11H2,1-5H3/b16-13-/t12-,17-/m0/s1
InChIKeyBUDPMQMCGZCWLH-IWLYLSDOSA-N
XLogP2.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate?
The IUPAC name of dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate (CID 15327215) is dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate.
What is the SMILES notation for dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate?
The canonical SMILES for dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate is COC(=O)/C(C[C@H](OC(C)=O)C(=O)OC)=C(/C)N[C@@H](C)c1ccccc1.
What is the InChIKey of dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate?
The InChIKey is BUDPMQMCGZCWLH-IWLYLSDOSA-N. The full InChI is InChI=1S/C19H25NO6/c1-12(15-9-7-6-8-10-15)20-13(2)16(18(22)24-4)11-17(19(23)25-5)26-14(3)21/h6-10,12,17,20H,11H2,1-5H3/b16-13-/t12-,17-/m0/s1.
What are the key properties of dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate?
dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate has a molecular weight of 363.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate is sourced from PubChem (CID 15327215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).