(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide

C17H22FN3O3 — CID 124889607

IUPAC(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H22FN3O3/c1-10(2)8-14(19-11(3)22)16(23)20-15-9-21(17(15)24)13-6-4-12(18)5-7-13/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
InChIKeyWJQDSDVHSCHNFR-GJZGRUSLSA-N
MW335.38 g/mol
LogP1.21
Rot. Bonds6

About (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide (PubChem CID 124889607) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide
PubChem CID124889607
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H22FN3O3/c1-10(2)8-14(19-11(3)22)16(23)20-15-9-21(17(15)24)13-6-4-12(18)5-7-13/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
InChIKeyWJQDSDVHSCHNFR-GJZGRUSLSA-N
XLogP1.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminopropanoylamino)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-phenylbutanamide
CID 175298527
(2S)-2-amino-N-[(2S)-1-[[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
CID 175298613
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]propanamide
CID 97349438
(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363163
1-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-3-(2-methoxyphenyl)urea
CID 97352613
(2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66996888
N-[1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-3-methylbenzamide
CID 136522257
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 2282609
1-[2-[[1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]piperidine-4-carboxamide
CID 4903928
(2S,3R)-2-butyl-N'-[5-[(4-fluorophenyl)methyl]-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(2-methylpropyl)butanediamide
CID 69060843
1-butan-2-yl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970288
2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide
CID 155965488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide (CID 124889607) is (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide?
The InChIKey is WJQDSDVHSCHNFR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-10(2)8-14(19-11(3)22)16(23)20-15-9-21(17(15)24)13-6-4-12(18)5-7-13/h4-7,10,14-15H,8-9H2,1-3H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide has a molecular weight of 335.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-4-methylpentanamide is sourced from PubChem (CID 124889607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).