2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid

C13H19N3O3 — CID 82224892

IUPAC2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCc1ccc(NC(=O)C(C)N(C)CC(=O)O)cc1N
InChIInChI=1S/C13H19N3O3/c1-8-4-5-10(6-11(8)14)15-13(19)9(2)16(3)7-12(17)18/h4-6,9H,7,14H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYSENYZXATBYCAX-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.92
Rot. Bonds5

About 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid

2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid (PubChem CID 82224892) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid
PubChem CID82224892
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCc1ccc(NC(=O)C(C)N(C)CC(=O)O)cc1N
InChIInChI=1S/C13H19N3O3/c1-8-4-5-10(6-11(8)14)15-13(19)9(2)16(3)7-12(17)18/h4-6,9H,7,14H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYSENYZXATBYCAX-UHFFFAOYSA-N
XLogP0.92
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-methylphenyl)-2-(dipropylamino)propanamide
CID 82224877
N-(3-amino-4-chlorophenyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373800
N-(3-amino-4-methylphenyl)-2-(dimethylamino)-3-methylbutanamide
CID 82224835
N-(3-amino-4-chlorophenyl)-2-[ethyl(methyl)amino]propanamide
CID 43262968
N-(3-amino-4-chlorophenyl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 54879345
N-(3-amino-4-methylphenyl)-4-methylpentanamide
CID 28776905
3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
N-(3-amino-4-chlorophenyl)-2-[methyl(2-methylbutyl)amino]propanamide
CID 43295357
2-[methyl-[1-(methylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 43442200
N-(3-amino-4-methylphenyl)-2-methoxy-2-phenylacetamide
CID 62099062
2-amino-N-(3-amino-4-methylphenyl)acetamide
CID 146654157
2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid
CID 82224656

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid (CID 82224892) is 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid is Cc1ccc(NC(=O)C(C)N(C)CC(=O)O)cc1N.
What is the InChIKey of 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid?
The InChIKey is YSENYZXATBYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-4-5-10(6-11(8)14)15-13(19)9(2)16(3)7-12(17)18/h4-6,9H,7,14H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid?
2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-amino-4-methylanilino)-1-oxopropan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 82224892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).