2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid

C21H23NO6 — CID 71073718

IUPAC2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid
SMILESO=C(CCCc1ccccc1C(=O)O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C21H23NO6/c23-18(12-6-10-15-9-4-5-11-16(15)20(25)26)22-17(19(24)21(27)28)13-14-7-2-1-3-8-14/h1-5,7-9,11,17,19,24H,6,10,12-13H2,(H,22,23)(H,25,26)(H,27,28)/t17-,19-/m1/s1
InChIKeyVCOFLOREOZIHBQ-IEBWSBKVSA-N
MW385.42 g/mol
LogP1.88
Rot. Bonds10

About 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid

2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid (PubChem CID 71073718) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid
PubChem CID71073718
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid
SMILESO=C(CCCc1ccccc1C(=O)O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C21H23NO6/c23-18(12-6-10-15-9-4-5-11-16(15)20(25)26)22-17(19(24)21(27)28)13-14-7-2-1-3-8-14/h1-5,7-9,11,17,19,24H,6,10,12-13H2,(H,22,23)(H,25,26)(H,27,28)/t17-,19-/m1/s1
InChIKeyVCOFLOREOZIHBQ-IEBWSBKVSA-N
XLogP1.88
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid?
The IUPAC name of 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid (CID 71073718) is 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid?
The canonical SMILES for 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid is O=C(CCCc1ccccc1C(=O)O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O.
What is the InChIKey of 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid?
The InChIKey is VCOFLOREOZIHBQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H23NO6/c23-18(12-6-10-15-9-4-5-11-16(15)20(25)26)22-17(19(24)21(27)28)13-14-7-2-1-3-8-14/h1-5,7-9,11,17,19,24H,6,10,12-13H2,(H,22,23)(H,25,26)(H,27,28)/t17-,19-/m1/s1.
What are the key properties of 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid?
2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid is sourced from PubChem (CID 71073718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).