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

C21H23NO4 — CID 7416253

IUPAC[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1O
InChIInChI=1S/C21H23NO4/c1-13-7-5-11-17(19(13)23)21(25)26-14(2)20(24)22-18-12-6-9-15-8-3-4-10-16(15)18/h3-5,7-8,10-11,14,18,23H,6,9,12H2,1-2H3,(H,22,24)/t14-,18-/m0/s1
InChIKeyLWMROWJHNNDDFS-KSSFIOAISA-N
MW353.42 g/mol
LogP3.44
Rot. Bonds4

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

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate (PubChem CID 7416253) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
PubChem CID7416253
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1O
InChIInChI=1S/C21H23NO4/c1-13-7-5-11-17(19(13)23)21(25)26-14(2)20(24)22-18-12-6-9-15-8-3-4-10-16(15)18/h3-5,7-8,10-11,14,18,23H,6,9,12H2,1-2H3,(H,22,24)/t14-,18-/m0/s1
InChIKeyLWMROWJHNNDDFS-KSSFIOAISA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate
CID 18206170
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-methylfuran-2-carboxylate
CID 27118370
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-methyl-5-sulfamoylbenzoate
CID 42902645
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765372
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849956
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767797

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-hydroxy-3-methylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate (CID 7416253) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1O.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate?
The InChIKey is LWMROWJHNNDDFS-KSSFIOAISA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-7-5-11-17(19(13)23)21(25)26-14(2)20(24)22-18-12-6-9-15-8-3-4-10-16(15)18/h3-5,7-8,10-11,14,18,23H,6,9,12H2,1-2H3,(H,22,24)/t14-,18-/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-hydroxy-3-methylbenzoate?
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.44, 4 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-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7416253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).