2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid

C27H30N4O13 — CID 91410561

IUPAC2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid
SMILESCCNC(=O)C(C(=O)O)(C(=O)O)C(=O)NC.CNC(=O)C(C(=O)O)(C(=O)O)C(=O)Nc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C19H18N2O7.C8H12N2O6/c1-11-3-7-13(8-4-11)28-14-9-5-12(6-10-14)21-16(23)19(17(24)25,18(26)27)15(22)20-2;1-3-10-5(12)8(6(13)14,7(15)16)4(11)9-2/h3-10H,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27);3H2,1-2H3,(H,9,11)(H,10,12)(H,13,14)(H,15,16)
InChIKeyRTFBCVGLGMOMFO-UHFFFAOYSA-N
MW618.55 g/mol
LogP-0.35
Rot. Bonds12

About 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid

2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid (PubChem CID 91410561) has the molecular formula C27H30N4O13 and a molecular weight of 618.55 g/mol. Its IUPAC name is 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid.

Molecular Properties

Compound Name2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid
PubChem CID91410561
Molecular FormulaC27H30N4O13
Molecular Weight618.55 g/mol
Exact Mass618.18
IUPAC Name2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid
SMILESCCNC(=O)C(C(=O)O)(C(=O)O)C(=O)NC.CNC(=O)C(C(=O)O)(C(=O)O)C(=O)Nc1ccc(Oc2ccc(C)cc2)cc1
InChIInChI=1S/C19H18N2O7.C8H12N2O6/c1-11-3-7-13(8-4-11)28-14-9-5-12(6-10-14)21-16(23)19(17(24)25,18(26)27)15(22)20-2;1-3-10-5(12)8(6(13)14,7(15)16)4(11)9-2/h3-10H,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27);3H2,1-2H3,(H,9,11)(H,10,12)(H,13,14)(H,15,16)
InChIKeyRTFBCVGLGMOMFO-UHFFFAOYSA-N
XLogP-0.35
TPSA274.83 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.55
LogP ≤ 5-0.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-hydroxy-2-methyl-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 143188431
2-(methylamino)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 18084877
3-chloro-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 43168007
N-[4-(4-ethoxyphenoxy)phenyl]-2,2-dimethylpropanamide
CID 26242416
2,2-difluoro-N-(4-methylphenyl)-3-oxobutanamide
CID 102107594
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829
N-[3-[4-(4-methylphenoxy)anilino]-3-oxopropyl]benzamide
CID 24636986
2-methoxy-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 75835932
2-(4-ethylpiperazin-1-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 31477023

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid?
The IUPAC name of 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid (CID 91410561) is 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid.
What is the SMILES notation for 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid?
The canonical SMILES for 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid is CCNC(=O)C(C(=O)O)(C(=O)O)C(=O)NC.CNC(=O)C(C(=O)O)(C(=O)O)C(=O)Nc1ccc(Oc2ccc(C)cc2)cc1.
What is the InChIKey of 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid?
The InChIKey is RTFBCVGLGMOMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7.C8H12N2O6/c1-11-3-7-13(8-4-11)28-14-9-5-12(6-10-14)21-16(23)19(17(24)25,18(26)27)15(22)20-2;1-3-10-5(12)8(6(13)14,7(15)16)4(11)9-2/h3-10H,1-2H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27);3H2,1-2H3,(H,9,11)(H,10,12)(H,13,14)(H,15,16).
What are the key properties of 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid?
2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid has a molecular weight of 618.55 g/mol, XLogP of -0.35, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoyl)-2-(methylcarbamoyl)propanedioic acid;2-(methylcarbamoyl)-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]propanedioic acid is sourced from PubChem (CID 91410561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).