3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid

C14H22N2O3 — CID 116957906

IUPAC3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
SMILESCNC(c1ccc(OC(C)C)cc1)C(N)CC(=O)O
InChIInChI=1S/C14H22N2O3/c1-9(2)19-11-6-4-10(5-7-11)14(16-3)12(15)8-13(17)18/h4-7,9,12,14,16H,8,15H2,1-3H3,(H,17,18)
InChIKeyXDQPNIMKWUPKIC-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.54
Rot. Bonds7

About 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid

3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid (PubChem CID 116957906) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
PubChem CID116957906
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
SMILESCNC(c1ccc(OC(C)C)cc1)C(N)CC(=O)O
InChIInChI=1S/C14H22N2O3/c1-9(2)19-11-6-4-10(5-7-11)14(16-3)12(15)8-13(17)18/h4-7,9,12,14,16H,8,15H2,1-3H3,(H,17,18)
InChIKeyXDQPNIMKWUPKIC-UHFFFAOYSA-N
XLogP1.54
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
N,2-dimethyl-1-(4-propan-2-yloxyphenyl)butan-1-amine
CID 43485559
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
methyl 2-(methylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 54932725
6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid
CID 3360093
3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
CID 116957926
2-methoxy-N-methyl-1-(4-propan-2-yloxyphenyl)propan-1-amine
CID 79616330
2-amino-N-[1-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 43699540
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
(3R)-3-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 1263207
2,2-dimethyl-3-(methylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116953225
3-amino-N,N-dimethyl-3-(4-propan-2-yloxyphenyl)propanamide
CID 116850305

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
The IUPAC name of 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid (CID 116957906) is 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid is CNC(c1ccc(OC(C)C)cc1)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
The InChIKey is XDQPNIMKWUPKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9(2)19-11-6-4-10(5-7-11)14(16-3)12(15)8-13(17)18/h4-7,9,12,14,16H,8,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid?
3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid is sourced from PubChem (CID 116957906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).