4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid

C19H21NO4 — CID 119184094

IUPAC4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCC(O)Cc1ccccc1
InChIInChI=1S/C19H21NO4/c21-17(12-15-4-2-1-3-5-15)13-20-18(22)11-8-14-6-9-16(10-7-14)19(23)24/h1-7,9-10,17,21H,8,11-13H2,(H,20,22)(H,23,24)
InChIKeyCAIYIUUYAZILTB-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.04
Rot. Bonds8

About 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid

4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 119184094) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid
PubChem CID119184094
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCC(O)Cc1ccccc1
InChIInChI=1S/C19H21NO4/c21-17(12-15-4-2-1-3-5-15)13-20-18(22)11-8-14-6-9-16(10-7-14)19(23)24/h1-7,9-10,17,21H,8,11-13H2,(H,20,22)(H,23,24)
InChIKeyCAIYIUUYAZILTB-UHFFFAOYSA-N
XLogP2.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-difluorophenyl)-N-(2-hydroxy-3-phenylpropyl)propanamide
CID 111102768
N-(2-hydroxy-3-phenylpropyl)-3-(3-methoxyphenyl)propanamide
CID 111102377
N-[(2S)-2-hydroxy-2-phenylethyl]-3-phenylpropanamide
CID 93032888
N-(2-hydroxy-3-phenylpropyl)hexanamide
CID 111102787
4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid
CID 120551020
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
3-(4-aminophenyl)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 61036910
4-[3-[2-(1H-indol-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 75516623

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid (CID 119184094) is 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NCC(O)Cc1ccccc1.
What is the InChIKey of 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is CAIYIUUYAZILTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c21-17(12-15-4-2-1-3-5-15)13-20-18(22)11-8-14-6-9-16(10-7-14)19(23)24/h1-7,9-10,17,21H,8,11-13H2,(H,20,22)(H,23,24).
What are the key properties of 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).