3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid

C18H29NO4 — CID 110830650

IUPAC3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)CCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H29NO4/c1-4-11-19(13-10-18(21)22)12-9-17(20)15-5-7-16(8-6-15)23-14(2)3/h5-8,14,17,20H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyAXPBKZZXOFHDNQ-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.08
Rot. Bonds11

About 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid

3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid (PubChem CID 110830650) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid
PubChem CID110830650
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)CCC(O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H29NO4/c1-4-11-19(13-10-18(21)22)12-9-17(20)15-5-7-16(8-6-15)23-14(2)3/h5-8,14,17,20H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyAXPBKZZXOFHDNQ-UHFFFAOYSA-N
XLogP3.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 82314145
3-[ethyl-(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 61007975
N-(4-propan-2-yloxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809461
3-[cyclohexyl(methyl)amino]-1-(4-propan-2-yloxyphenyl)propan-1-ol
CID 82073844
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493997
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
3-[ethyl(propyl)amino]-1-(4-fluorophenyl)propan-1-ol
CID 55099258
2-(4-propan-2-yloxyphenyl)-2-(propylamino)acetic acid
CID 54932626
N-[(4-propan-2-yloxyphenyl)methyl]-N',N'-dipropylethane-1,2-diamine
CID 54809733
2-[2-ethoxyethyl(ethyl)amino]-1-(4-propan-2-yloxyphenyl)ethanol
CID 63692094

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid?
The IUPAC name of 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid (CID 110830650) is 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid.
What is the SMILES notation for 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid?
The canonical SMILES for 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid is CCCN(CCC(=O)O)CCC(O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid?
The InChIKey is AXPBKZZXOFHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-11-19(13-10-18(21)22)12-9-17(20)15-5-7-16(8-6-15)23-14(2)3/h5-8,14,17,20H,4,9-13H2,1-3H3,(H,21,22).
What are the key properties of 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid?
3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid is sourced from PubChem (CID 110830650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).