(2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid

C14H19FN2O4 — CID 164527480

IUPAC(2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid
SMILESCOC(C)(C)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C14H19FN2O4/c1-14(2,21-3)9-4-8(5-10(15)6-9)12(18)17-7-11(16)13(19)20/h4-6,11H,7,16H2,1-3H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyCJQBWVRGQUFTTE-LLVKDONJSA-N
MW298.31 g/mol
LogP0.85
Rot. Bonds6

About (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid

(2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid (PubChem CID 164527480) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid
PubChem CID164527480
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid
SMILESCOC(C)(C)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIInChI=1S/C14H19FN2O4/c1-14(2,21-3)9-4-8(5-10(15)6-9)12(18)17-7-11(16)13(19)20/h4-6,11H,7,16H2,1-3H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyCJQBWVRGQUFTTE-LLVKDONJSA-N
XLogP0.85
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoate
CID 8792754
Tert-butyl 4-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoate
CID 11199467
tert-butyl 3-[[[(2S)-2-amino-4-methoxy-4-oxobutanoyl]-methylamino]methyl]-4-fluorobenzoate
CID 11760365
4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
CID 18346794
4-fluoro-3-[[methyl-[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]benzoic acid
CID 18346796
4-fluoro-3-[[methyl-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoic acid
CID 18346798
4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoic acid
CID 18346802
3-Amino-4-[[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]amino]-4-oxobutanoic acid
CID 21982923
3-Amino-4-[[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]-4-oxobutanoic acid
CID 21982925
3-Amino-4-[[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoic acid
CID 21982939
3-[[(2-Amino-4-methoxy-4-oxobutanoyl)-(2,2,2-trifluoroethyl)amino]methyl]-4-fluorobenzoic acid
CID 22118641
tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-(2-phenylethyl)amino]methyl]benzoate
CID 53634974

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid (CID 164527480) is (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid is COC(C)(C)c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid?
The InChIKey is CJQBWVRGQUFTTE-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-14(2,21-3)9-4-8(5-10(15)6-9)12(18)17-7-11(16)13(19)20/h4-6,11H,7,16H2,1-3H3,(H,17,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid?
(2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid has a molecular weight of 298.31 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[3-fluoro-5-(2-methoxypropan-2-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 164527480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).