[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate

C17H17NO4 — CID 41291596

IUPAC[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(O)c1
InChIInChI=1S/C17H17NO4/c1-11-6-3-4-9-15(11)18-16(20)12(2)22-17(21)13-7-5-8-14(19)10-13/h3-10,12,19H,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeySDURDQVFJPMCSP-LBPRGKRZSA-N
MW299.33 g/mol
LogP2.88
Rot. Bonds4

About [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate (PubChem CID 41291596) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
PubChem CID41291596
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(O)c1
InChIInChI=1S/C17H17NO4/c1-11-6-3-4-9-15(11)18-16(20)12(2)22-17(21)13-7-5-8-14(19)10-13/h3-10,12,19H,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeySDURDQVFJPMCSP-LBPRGKRZSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483574
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483610
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23773852
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 9413093
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate (CID 41291596) is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate is Cc1ccccc1NC(=O)[C@H](C)OC(=O)c1cccc(O)c1.
What is the InChIKey of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
The InChIKey is SDURDQVFJPMCSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-6-3-4-9-15(11)18-16(20)12(2)22-17(21)13-7-5-8-14(19)10-13/h3-10,12,19H,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate?
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate has a molecular weight of 299.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate is sourced from PubChem (CID 41291596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).