2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid

C14H19N3O4 — CID 60840590

IUPAC2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid
SMILESCNC(=O)NC(=O)C(C)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H19N3O4/c1-9-4-6-11(7-5-9)17(8-12(18)19)10(2)13(20)16-14(21)15-3/h4-7,10H,8H2,1-3H3,(H,18,19)(H2,15,16,20,21)
InChIKeyNEAJJCXSHQVWSI-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.73
Rot. Bonds5

About 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid

2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid (PubChem CID 60840590) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid
PubChem CID60840590
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid
SMILESCNC(=O)NC(=O)C(C)N(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C14H19N3O4/c1-9-4-6-11(7-5-9)17(8-12(18)19)10(2)13(20)16-14(21)15-3/h4-7,10H,8H2,1-3H3,(H,18,19)(H2,15,16,20,21)
InChIKeyNEAJJCXSHQVWSI-UHFFFAOYSA-N
XLogP0.73
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)propanoic acid
CID 60840258
2-(4-amino-N-propylanilino)-N-(methylcarbamoyl)propanamide
CID 63233816
(2R)-N-(methylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024362
2-(4-methyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino)acetic acid
CID 60840589
2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid
CID 65059313
2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid
CID 65059021
2-(N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 60839596
2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid
CID 60833687
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
2-[[1-(methylcarbamoylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79282980

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid?
The IUPAC name of 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid (CID 60840590) is 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid.
What is the SMILES notation for 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid?
The canonical SMILES for 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid is CNC(=O)NC(=O)C(C)N(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid?
The InChIKey is NEAJJCXSHQVWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-4-6-11(7-5-9)17(8-12(18)19)10(2)13(20)16-14(21)15-3/h4-7,10H,8H2,1-3H3,(H,18,19)(H2,15,16,20,21).
What are the key properties of 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid?
2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid has a molecular weight of 293.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid is sourced from PubChem (CID 60840590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).