3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid

C18H17NO6 — CID 46229622

IUPAC3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid
SMILESCO[C@H](C(=O)NCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C18H17NO6/c1-24-15(16(20)19-11-12-6-3-2-4-7-12)18(23)25-14-9-5-8-13(10-14)17(21)22/h2-10,15H,11H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeySUDFBASSCNETJY-OAHLLOKOSA-N
MW343.34 g/mol
LogP1.62
Rot. Bonds7

About 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid

3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid (PubChem CID 46229622) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid
PubChem CID46229622
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid
SMILESCO[C@H](C(=O)NCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C18H17NO6/c1-24-15(16(20)19-11-12-6-3-2-4-7-12)18(23)25-14-9-5-8-13(10-14)17(21)22/h2-10,15H,11H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeySUDFBASSCNETJY-OAHLLOKOSA-N
XLogP1.62
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
CID 121013025
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid
CID 114145034
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid
CID 101250629
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
3-[[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]methyl]benzoic acid
CID 107471779
N-benzyl-2-(3-methoxyphenoxy)butanamide
CID 13206446
N-benzyl-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxopropanamide
CID 51086366
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid?
The IUPAC name of 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid (CID 46229622) is 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid.
What is the SMILES notation for 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid?
The canonical SMILES for 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid is CO[C@H](C(=O)NCc1ccccc1)C(=O)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid?
The InChIKey is SUDFBASSCNETJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17NO6/c1-24-15(16(20)19-11-12-6-3-2-4-7-12)18(23)25-14-9-5-8-13(10-14)17(21)22/h2-10,15H,11H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1.
What are the key properties of 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid?
3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid has a molecular weight of 343.34 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid is sourced from PubChem (CID 46229622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).