3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid

C13H19N3O3 — CID 82224712

IUPAC3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCC(C(=O)Nc1cccc(N)c1)N(C)CCC(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(16(2)7-6-12(17)18)13(19)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7,14H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyLSYFNXZKCZUMFO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.00
Rot. Bonds6

About 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid

3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid (PubChem CID 82224712) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
PubChem CID82224712
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
SMILESCC(C(=O)Nc1cccc(N)c1)N(C)CCC(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(16(2)7-6-12(17)18)13(19)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7,14H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyLSYFNXZKCZUMFO-UHFFFAOYSA-N
XLogP1.00
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.00
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-aminophenyl)-2-[2-methoxyethyl(methyl)amino]propanamide
CID 61429180
3-[[1-(3-chloroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119912317
N-(3-aminophenyl)-2-(dipropylamino)propanamide
CID 16778715
2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid
CID 82224656
3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 82224717
2-(3-amino-N-methylanilino)-N-phenylpropanamide
CID 61297699
N-(3-aminophenyl)-2-[3-(dimethylamino)propyl-ethylamino]propanamide
CID 102991480
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
N-(3-aminophenyl)-2-[cycloheptyl(methyl)amino]propanamide
CID 43613799
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
2-[(2-amino-2-oxoethyl)-ethylamino]-N-(3-aminophenyl)propanamide
CID 103101365
N-(3-aminophenyl)-2-[cyclopropylmethyl(propyl)amino]propanamide
CID 43588029

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid (CID 82224712) is 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid is CC(C(=O)Nc1cccc(N)c1)N(C)CCC(=O)O.
What is the InChIKey of 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
The InChIKey is LSYFNXZKCZUMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(16(2)7-6-12(17)18)13(19)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7,14H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid?
3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 82224712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).