bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate

C19H21NO7 — CID 10785678

IUPACbis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(C=O)cc1)C(=O)OCC=C
InChIInChI=1S/C19H21NO7/c1-3-11-25-17(22)10-9-16(18(23)26-12-4-2)20-19(24)27-15-7-5-14(13-21)6-8-15/h3-8,13,16H,1-2,9-12H2,(H,20,24)/t16-/m0/s1
InChIKeyUUBJWLPRIJQEMB-INIZCTEOSA-N
MW375.38 g/mol
LogP2.19
Rot. Bonds11

About bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate

bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate (PubChem CID 10785678) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate
PubChem CID10785678
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namebis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(C=O)cc1)C(=O)OCC=C
InChIInChI=1S/C19H21NO7/c1-3-11-25-17(22)10-9-16(18(23)26-12-4-2)20-19(24)27-15-7-5-14(13-21)6-8-15/h3-8,13,16H,1-2,9-12H2,(H,20,24)/t16-/m0/s1
InChIKeyUUBJWLPRIJQEMB-INIZCTEOSA-N
XLogP2.19
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate?
The IUPAC name of bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate (CID 10785678) is bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate.
What is the SMILES notation for bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate?
The canonical SMILES for bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate is C=CCOC(=O)CC[C@H](NC(=O)Oc1ccc(C=O)cc1)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate?
The InChIKey is UUBJWLPRIJQEMB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO7/c1-3-11-25-17(22)10-9-16(18(23)26-12-4-2)20-19(24)27-15-7-5-14(13-21)6-8-15/h3-8,13,16H,1-2,9-12H2,(H,20,24)/t16-/m0/s1.
What are the key properties of bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate?
bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate has a molecular weight of 375.38 g/mol, XLogP of 2.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (2S)-2-[(4-formylphenoxy)carbonylamino]pentanedioate is sourced from PubChem (CID 10785678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).