dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane

C17H23NO6 — CID 143020846

IUPACdimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane
SMILESCC.COC(=O)CCC(NC(=O)c1ccccc1C=O)C(=O)OC
InChIInChI=1S/C15H17NO6.C2H6/c1-21-13(18)8-7-12(15(20)22-2)16-14(19)11-6-4-3-5-10(11)9-17;1-2/h3-6,9,12H,7-8H2,1-2H3,(H,16,19);1-2H3
InChIKeyVUCBOEMQBKBCHA-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.75
Rot. Bonds7

About dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane

dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane (PubChem CID 143020846) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane.

Molecular Properties

Compound Namedimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane
PubChem CID143020846
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namedimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane
SMILESCC.COC(=O)CCC(NC(=O)c1ccccc1C=O)C(=O)OC
InChIInChI=1S/C15H17NO6.C2H6/c1-21-13(18)8-7-12(15(20)22-2)16-14(19)11-6-4-3-5-10(11)9-17;1-2/h3-6,9,12H,7-8H2,1-2H3,(H,16,19);1-2H3
InChIKeyVUCBOEMQBKBCHA-UHFFFAOYSA-N
XLogP1.75
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
CID 11529227
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate
CID 67868101
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
2-formyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87984886
dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
CID 162641099
methyl 2-[(2-chloropyridine-3-carbonyl)amino]pentanoate
CID 102561066
dimethyl 2-(2-aminoanilino)pentanedioate
CID 10061442
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
CID 156517255
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane?
The IUPAC name of dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane (CID 143020846) is dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane.
What is the SMILES notation for dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane?
The canonical SMILES for dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane is CC.COC(=O)CCC(NC(=O)c1ccccc1C=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane?
The InChIKey is VUCBOEMQBKBCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6.C2H6/c1-21-13(18)8-7-12(15(20)22-2)16-14(19)11-6-4-3-5-10(11)9-17;1-2/h3-6,9,12H,7-8H2,1-2H3,(H,16,19);1-2H3.
What are the key properties of dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane?
dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane has a molecular weight of 337.37 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane is sourced from PubChem (CID 143020846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).