2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid

C14H21N3O3 — CID 82224656

IUPAC2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid
SMILESCC(C)C(C(=O)Nc1cccc(N)c1)N(C)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)13(17(3)8-12(18)19)14(20)16-11-6-4-5-10(15)7-11/h4-7,9,13H,8,15H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKFIACRLHNNKIID-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.25
Rot. Bonds6

About 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid

2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid (PubChem CID 82224656) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid
PubChem CID82224656
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid
SMILESCC(C)C(C(=O)Nc1cccc(N)c1)N(C)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-9(2)13(17(3)8-12(18)19)14(20)16-11-6-4-5-10(15)7-11/h4-7,9,13H,8,15H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyKFIACRLHNNKIID-UHFFFAOYSA-N
XLogP1.25
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.25
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

3-[[1-(3-aminoanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82224712
N-(3-aminophenyl)-2-[butyl(ethyl)amino]-3-methylbutanamide
CID 82224645
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
N-(3-aminophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 55006642
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
N-(3-aminophenyl)-2-[2-methoxyethyl(methyl)amino]propanamide
CID 61429180
3-[[2-(3-aminoanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 82224717
N-(3-aminophenyl)-2-[cycloheptyl(methyl)amino]propanamide
CID 43613799
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
2-(3-amino-N-methylanilino)-N-phenylpropanamide
CID 61297699

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid (CID 82224656) is 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid is CC(C)C(C(=O)Nc1cccc(N)c1)N(C)CC(=O)O.
What is the InChIKey of 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid?
The InChIKey is KFIACRLHNNKIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)13(17(3)8-12(18)19)14(20)16-11-6-4-5-10(15)7-11/h4-7,9,13H,8,15H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid?
2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-aminoanilino)-3-methyl-1-oxobutan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 82224656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).