(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H22FNO5 — CID 164605041

IUPAC(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](OCc1ccc(F)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H22FNO5/c1-10(22-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)23-16(2,3)4/h5-8,10,13H,9H2,1-4H3,(H,18,21)(H,19,20)/t10-,13+/m1/s1
InChIKeyLTTDBUFOMORYGH-MFKMUULPSA-N
MW327.35 g/mol
LogP2.71
Rot. Bonds6

About (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 164605041) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID164605041
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](OCc1ccc(F)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H22FNO5/c1-10(22-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)23-16(2,3)4/h5-8,10,13H,9H2,1-4H3,(H,18,21)(H,19,20)/t10-,13+/m1/s1
InChIKeyLTTDBUFOMORYGH-MFKMUULPSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
(2S,3R)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;N-cyclohexylcyclohexanamine
CID 56777335
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
CID 66706655
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67722195
tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 164605041) is (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@@H](OCc1ccc(F)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is LTTDBUFOMORYGH-MFKMUULPSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-10(22-9-11-5-7-12(17)8-6-11)13(14(19)20)18-15(21)23-16(2,3)4/h5-8,10,13H,9H2,1-4H3,(H,18,21)(H,19,20)/t10-,13+/m1/s1.
What are the key properties of (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 327.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 164605041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).