5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid

C17H15NO6 — CID 878338

IUPAC5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESC[C@H](Oc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H15NO6/c1-10(24-14-5-3-2-4-6-14)15(19)18-13-8-11(16(20)21)7-12(9-13)17(22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyRXUKQBFAFHVRCV-JTQLQIEISA-N
MW329.31 g/mol
LogP2.49
Rot. Bonds6

About 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 878338) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID878338
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid
SMILESC[C@H](Oc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H15NO6/c1-10(24-14-5-3-2-4-6-14)15(19)18-13-8-11(16(20)21)7-12(9-13)17(22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyRXUKQBFAFHVRCV-JTQLQIEISA-N
XLogP2.49
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylate
CID 1353243
3-[[(2R)-2-phenoxypropanoyl]amino]benzoic acid
CID 974931
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740
N-(3,5-dichlorophenyl)-2-phenoxypropanamide
CID 2886890
N-(4-acetamidophenyl)-2-phenoxypropanamide
CID 2897872
2-methyl-N-[4-[[(2S)-2-phenoxypropanoyl]amino]phenyl]propanamide
CID 40976571
N-methyl-3-(2-phenoxypropanoylamino)benzamide
CID 17233082
2-phenoxy-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991764
N-(4-methylphenyl)-2-phenoxypropanamide
CID 4639701
3-[2-(4-chlorophenoxy)propanoylamino]benzoic acid
CID 19176856
2-carboxy-4-[[(2R)-2-phenoxypropanoyl]amino]phenolate
CID 54711881
4-[2-(3-methoxyphenoxy)propanoylamino]benzoic acid
CID 43905180

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid (CID 878338) is 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid is C[C@H](Oc1ccccc1)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is RXUKQBFAFHVRCV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15NO6/c1-10(24-14-5-3-2-4-6-14)15(19)18-13-8-11(16(20)21)7-12(9-13)17(22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23)/t10-/m0/s1.
What are the key properties of 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 329.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 878338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).