2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid

C17H25FN2O3 — CID 119913499

IUPAC2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)N(Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C17H25FN2O3/c1-12(16(22)23)19(5)11-15(21)20(17(2,3)4)10-13-7-6-8-14(18)9-13/h6-9,12H,10-11H2,1-5H3,(H,22,23)
InChIKeyWXYROHNYRHWTNQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.36
Rot. Bonds6

About 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid

2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119913499) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119913499
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)N(Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C17H25FN2O3/c1-12(16(22)23)19(5)11-15(21)20(17(2,3)4)10-13-7-6-8-14(18)9-13/h6-9,12H,10-11H2,1-5H3,(H,22,23)
InChIKeyWXYROHNYRHWTNQ-UHFFFAOYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide
CID 71916976
2-[[4-(3-fluorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 119359285
N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 78621363
2-[tert-butyl-[1-(3-fluorophenyl)propan-2-yl]amino]acetic acid
CID 114834825
2-[ethyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 60516816
(2S)-2-[(3-fluorophenyl)methyl-methylamino]-N-phenylpropanamide
CID 8516170
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
5-[(3-fluorophenyl)methyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934884
N-tert-butyl-N-[(3-fluorophenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 78900758
2-[(3-fluorophenyl)methyl-methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 78787801
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid (CID 119913499) is 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)CC(=O)N(Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is WXYROHNYRHWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-12(16(22)23)19(5)11-15(21)20(17(2,3)4)10-13-7-6-8-14(18)9-13/h6-9,12H,10-11H2,1-5H3,(H,22,23).
What are the key properties of 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid?
2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 324.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119913499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).