3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid

C14H19N3O4 — CID 61199181

IUPAC3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)N(C)CC(N)=O)cc1
InChIInChI=1S/C14H19N3O4/c1-10-3-5-11(6-4-10)17(8-7-13(19)20)14(21)16(2)9-12(15)18/h3-6H,7-9H2,1-2H3,(H2,15,18)(H,19,20)
InChIKeyMRQZFNONVDPJQE-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.81
Rot. Bonds6

About 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid

3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid (PubChem CID 61199181) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
PubChem CID61199181
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)N(C)CC(N)=O)cc1
InChIInChI=1S/C14H19N3O4/c1-10-3-5-11(6-4-10)17(8-7-13(19)20)14(21)16(2)9-12(15)18/h3-6H,7-9H2,1-2H3,(H2,15,18)(H,19,20)
InChIKeyMRQZFNONVDPJQE-UHFFFAOYSA-N
XLogP0.81
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(N-[2-hydroxypropyl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 62338364
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
2-(N-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-methylanilino)acetic acid
CID 63700444
3-(N-acetyl-4-methylanilino)propanamide
CID 21238865
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-(N-(1-amino-1-oxopropan-2-yl)-4-methylanilino)propanoic acid
CID 60838715
3-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82326759
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
3-(N-[2-hydroxypropyl(methyl)carbamoyl]anilino)propanoic acid
CID 62338366

Frequently Asked Questions

What is the IUPAC name of 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid (CID 61199181) is 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)N(C)CC(N)=O)cc1.
What is the InChIKey of 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid?
The InChIKey is MRQZFNONVDPJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-3-5-11(6-4-10)17(8-7-13(19)20)14(21)16(2)9-12(15)18/h3-6H,7-9H2,1-2H3,(H2,15,18)(H,19,20).
What are the key properties of 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid?
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid is sourced from PubChem (CID 61199181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).