2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid

C13H16N2O4 — CID 114898130

IUPAC2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
SMILESCNC(=O)c1ccc(CNC(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-8(13(18)19)11(16)15-7-9-3-5-10(6-4-9)12(17)14-2/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyMMFPUSUNEAECQC-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.38
Rot. Bonds5

About 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid

2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid (PubChem CID 114898130) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
PubChem CID114898130
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
SMILESCNC(=O)c1ccc(CNC(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N2O4/c1-8(13(18)19)11(16)15-7-9-3-5-10(6-4-9)12(17)14-2/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyMMFPUSUNEAECQC-UHFFFAOYSA-N
XLogP0.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
4-[[2-[(4-tert-butylbenzoyl)amino]propanoylamino]methyl]-N-methylbenzamide
CID 55575519
[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123412
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
3-methyl-5-[[4-(methylcarbamoyl)phenyl]methylamino]-5-oxopentanoic acid
CID 62964546
4-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]-N-methylbenzamide
CID 60732797
4-[[[2-[(4-chlorobenzoyl)amino]-4-methylpentanoyl]amino]methyl]-N-methylbenzamide
CID 55575717
ethane;N-methyl-4-[(propanoylamino)methyl]benzamide
CID 145404666
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid (CID 114898130) is 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid is CNC(=O)c1ccc(CNC(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid?
The InChIKey is MMFPUSUNEAECQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(13(18)19)11(16)15-7-9-3-5-10(6-4-9)12(17)14-2/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid?
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 114898130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).