diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate

C22H29NO8 — CID 124632181

IUPACdiethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate
SMILESCCOC(=O)CCC(=O)[C@@H](CC(=O)OCC)C(=O)CCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H29NO8/c1-4-30-21(27)13-11-19(25)17(14-22(28)31-5-2)18(24)10-12-20(26)23-15-6-8-16(29-3)9-7-15/h6-9,17H,4-5,10-14H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyRCNGFUWOYWXVEF-KRWDZBQOSA-N
MW435.47 g/mol
LogP2.46
Rot. Bonds14

About diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate

diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate (PubChem CID 124632181) has the molecular formula C22H29NO8 and a molecular weight of 435.47 g/mol. Its IUPAC name is diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate.

Molecular Properties

Compound Namediethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate
PubChem CID124632181
Molecular FormulaC22H29NO8
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Namediethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate
SMILESCCOC(=O)CCC(=O)[C@@H](CC(=O)OCC)C(=O)CCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H29NO8/c1-4-30-21(27)13-11-19(25)17(14-22(28)31-5-2)18(24)10-12-20(26)23-15-6-8-16(29-3)9-7-15/h6-9,17H,4-5,10-14H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyRCNGFUWOYWXVEF-KRWDZBQOSA-N
XLogP2.46
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
ethyl 4-(4-ethylsulfonylanilino)-4-oxobutanoate
CID 30179824
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
CID 42768638
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1297481
ethyl 2-[4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 3308394
4-(4-methoxyanilino)-4-oxobutanoyl chloride
CID 82041607
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate?
The IUPAC name of diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate (CID 124632181) is diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate.
What is the SMILES notation for diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate?
The canonical SMILES for diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate is CCOC(=O)CCC(=O)[C@@H](CC(=O)OCC)C(=O)CCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate?
The InChIKey is RCNGFUWOYWXVEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29NO8/c1-4-30-21(27)13-11-19(25)17(14-22(28)31-5-2)18(24)10-12-20(26)23-15-6-8-16(29-3)9-7-15/h6-9,17H,4-5,10-14H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate?
diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate has a molecular weight of 435.47 g/mol, XLogP of 2.46, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-3-[4-(4-methoxyanilino)-4-oxobutanoyl]-4-oxoheptanedioate is sourced from PubChem (CID 124632181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).