[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

C22H23FN2O4 — CID 8662722

IUPAC[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H23FN2O4/c1-14(21(27)25-19-11-5-7-15-6-2-3-10-18(15)19)29-20(26)13-24-22(28)16-8-4-9-17(23)12-16/h2-4,6,8-10,12,14,19H,5,7,11,13H2,1H3,(H,24,28)(H,25,27)/t14-,19-/m0/s1
InChIKeyKTTNLNBAQAMGBH-LIRRHRJNSA-N
MW398.43 g/mol
LogP2.68
Rot. Bonds6

About [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8662722) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8662722
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H23FN2O4/c1-14(21(27)25-19-11-5-7-15-6-2-3-10-18(15)19)29-20(26)13-24-22(28)16-8-4-9-17(23)12-16/h2-4,6,8-10,12,14,19H,5,7,11,13H2,1H3,(H,24,28)(H,25,27)/t14-,19-/m0/s1
InChIKeyKTTNLNBAQAMGBH-LIRRHRJNSA-N
XLogP2.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662720
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-benzamidoacetate
CID 7783263
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759159
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718320
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667325
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662636
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504143
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7606118
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476717
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795763

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate (CID 8662722) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is C[C@H](OC(=O)CNC(=O)c1cccc(F)c1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is KTTNLNBAQAMGBH-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14(21(27)25-19-11-5-7-15-6-2-3-10-18(15)19)29-20(26)13-24-22(28)16-8-4-9-17(23)12-16/h2-4,6,8-10,12,14,19H,5,7,11,13H2,1H3,(H,24,28)(H,25,27)/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate?
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 398.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8662722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).