3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid

C14H21FN2O2 — CID 115256325

IUPAC3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid
SMILESCNC(CNCC(C)(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-14(2,10-5-4-6-11(15)7-10)9-17-8-12(16-3)13(18)19/h4-7,12,16-17H,8-9H2,1-3H3,(H,18,19)
InChIKeySPCSPBHEROWAPQ-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.37
Rot. Bonds7

About 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid

3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid (PubChem CID 115256325) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid
PubChem CID115256325
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid
SMILESCNC(CNCC(C)(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-14(2,10-5-4-6-11(15)7-10)9-17-8-12(16-3)13(18)19/h4-7,12,16-17H,8-9H2,1-3H3,(H,18,19)
InChIKeySPCSPBHEROWAPQ-UHFFFAOYSA-N
XLogP1.37
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-3-[(2-methyl-2-pyridin-3-ylpropyl)amino]propanoic acid
CID 115256328
2-(methylamino)-3-[[2-methyl-2-(4-methylphenyl)propyl]amino]propanoic acid
CID 115256315
2-[[[2-(3-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutan-1-ol
CID 115252294
2-acetamido-3-[(2-methyl-2-phenylpropyl)amino]propanoic acid
CID 64582261
N-[2-(3-fluorophenyl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152192
N-[2-(3-fluorophenyl)-2-methylpropyl]carbamoyl bromide
CID 115194299
[2-(3-fluorophenyl)-2-methylpropyl]urea
CID 115168840
N-[2-(3-fluorophenyl)-2-methylpropyl]-2-hydroxy-2-methylpropanamide
CID 115179051
4-[[2-(3-fluorophenyl)-2-methylpropyl]amino]butan-1-ol
CID 115217984
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
3-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]butanamide
CID 115154464
2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120990280

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid (CID 115256325) is 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid is CNC(CNCC(C)(C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid?
The InChIKey is SPCSPBHEROWAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-14(2,10-5-4-6-11(15)7-10)9-17-8-12(16-3)13(18)19/h4-7,12,16-17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid?
3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluorophenyl)-2-methylpropyl]amino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 115256325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).