2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid

C18H19NO4 — CID 89434507

IUPAC2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid
SMILESCN[C@H](C)[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-12(19-2)16(13-8-4-3-5-9-13)23-18(22)15-11-7-6-10-14(15)17(20)21/h3-12,16,19H,1-2H3,(H,20,21)/t12-,16-/m1/s1
InChIKeyMJJZGDSHKPODBD-MLGOLLRUSA-N
MW313.35 g/mol
LogP2.89
Rot. Bonds6

About 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid

2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid (PubChem CID 89434507) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid
PubChem CID89434507
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid
SMILESCN[C@H](C)[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C18H19NO4/c1-12(19-2)16(13-8-4-3-5-9-13)23-18(22)15-11-7-6-10-14(15)17(20)21/h3-12,16,19H,1-2H3,(H,20,21)/t12-,16-/m1/s1
InChIKeyMJJZGDSHKPODBD-MLGOLLRUSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
[2-(methylamino)-1-phenylpropyl] 3,4-dihydroxybenzoate
CID 123278251
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
2-hydroxybenzoic acid;2-(methylamino)-1-phenylpropan-1-ol
CID 53463041
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
tris[2-(methylamino)-1-phenylpropyl] phosphate
CID 21115025
[(2R)-2-(methylamino)-1-phenylpropyl] 2,3,4,5,6-pentahydroxyhexanoate
CID 144550419
2-[(1R)-1-(3-methoxyphenyl)ethoxy]carbonylbenzoic acid
CID 146474488
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid?
The IUPAC name of 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid (CID 89434507) is 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid is CN[C@H](C)[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid?
The InChIKey is MJJZGDSHKPODBD-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H19NO4/c1-12(19-2)16(13-8-4-3-5-9-13)23-18(22)15-11-7-6-10-14(15)17(20)21/h3-12,16,19H,1-2H3,(H,20,21)/t12-,16-/m1/s1.
What are the key properties of 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid?
2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-(methylamino)-1-phenylpropoxy]carbonylbenzoic acid is sourced from PubChem (CID 89434507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).