3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid

C16H23NO4 — CID 82325805

IUPAC3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
SMILESCc1ccc(CCC(=O)N(CCCO)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-13-3-5-14(6-4-13)7-8-15(19)17(10-2-12-18)11-9-16(20)21/h3-6,18H,2,7-12H2,1H3,(H,20,21)
InChIKeyDDIZSVDYXVXNQA-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.61
Rot. Bonds9

About 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid

3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid (PubChem CID 82325805) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
PubChem CID82325805
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
SMILESCc1ccc(CCC(=O)N(CCCO)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-13-3-5-14(6-4-13)7-8-15(19)17(10-2-12-18)11-9-16(20)21/h3-6,18H,2,7-12H2,1H3,(H,20,21)
InChIKeyDDIZSVDYXVXNQA-UHFFFAOYSA-N
XLogP1.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
N-(2-hydroxyethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 60702090
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
10-(4-methylphenyl)decanoic acid
CID 54262490
N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 80661193
N-(2-aminoethyl)-3-(4-methylphenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884337
N-(2-aminoethyl)-N-ethyl-3-(4-methylphenyl)propanamide
CID 62505147
N-ethyl-N-(3-hydroxypropyl)-4-phenylbutanamide
CID 115772082
3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
CID 82324694
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
3-(4-fluorophenyl)-N,N-bis(2-hydroxyethyl)propanamide
CID 60682225

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid (CID 82325805) is 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid is Cc1ccc(CCC(=O)N(CCCO)CCC(=O)O)cc1.
What is the InChIKey of 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid?
The InChIKey is DDIZSVDYXVXNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13-3-5-14(6-4-13)7-8-15(19)17(10-2-12-18)11-9-16(20)21/h3-6,18H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid?
3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 82325805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).