2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid

C14H22N2O2 — CID 115241080

IUPAC2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(N(C)CCC(N)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-10(2)11-4-6-12(7-5-11)16(3)9-8-13(15)14(17)18/h4-7,10,13H,8-9,15H2,1-3H3,(H,17,18)
InChIKeyAVVSBGOAGBEKCL-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.05
Rot. Bonds6

About 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid

2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid (PubChem CID 115241080) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
PubChem CID115241080
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1ccc(N(C)CCC(N)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-10(2)11-4-6-12(7-5-11)16(3)9-8-13(15)14(17)18/h4-7,10,13H,8-9,15H2,1-3H3,(H,17,18)
InChIKeyAVVSBGOAGBEKCL-UHFFFAOYSA-N
XLogP2.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
2,4-diamino-4-(4-propan-2-ylphenyl)butanoic acid
CID 116942627
(2S)-2-amino-4-(N-propan-2-ylanilino)butanoic acid
CID 172529241
2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]butanoic acid
CID 115185890
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The IUPAC name of 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid (CID 115241080) is 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid is CC(C)c1ccc(N(C)CCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
The InChIKey is AVVSBGOAGBEKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(2)11-4-6-12(7-5-11)16(3)9-8-13(15)14(17)18/h4-7,10,13H,8-9,15H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid?
2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(N-methyl-4-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 115241080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).