(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C20H22FNO5 — CID 101057375

IUPAC(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C20H22FNO5/c1-13(2)18(23)17(19(24)27-16-10-8-15(21)9-11-16)22-20(25)26-12-14-6-4-3-5-7-14/h3-11,13,17-18,23H,12H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyQHKZEBVXYWUJEW-MSOLQXFVSA-N
MW375.40 g/mol
LogP3.04
Rot. Bonds7

About (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 101057375) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID101057375
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C20H22FNO5/c1-13(2)18(23)17(19(24)27-16-10-8-15(21)9-11-16)22-20(25)26-12-14-6-4-3-5-7-14/h3-11,13,17-18,23H,12H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyQHKZEBVXYWUJEW-MSOLQXFVSA-N
XLogP3.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7923583
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 101057375) is (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is QHKZEBVXYWUJEW-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-13(2)18(23)17(19(24)27-16-10-8-15(21)9-11-16)22-20(25)26-12-14-6-4-3-5-7-14/h3-11,13,17-18,23H,12H2,1-2H3,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 375.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 101057375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).