4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid

C18H26N2O4 — CID 122002145

IUPAC4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCCOC1CCCc2ccccc21
InChIInChI=1S/C18H26N2O4/c21-17(22)10-4-11-19-18(23)20-12-5-13-24-16-9-3-7-14-6-1-2-8-15(14)16/h1-2,6,8,16H,3-5,7,9-13H2,(H,21,22)(H2,19,20,23)
InChIKeyXSIDYAFYCWYTIH-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.63
Rot. Bonds9

About 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid

4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid (PubChem CID 122002145) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
PubChem CID122002145
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCCOC1CCCc2ccccc21
InChIInChI=1S/C18H26N2O4/c21-17(22)10-4-11-19-18(23)20-12-5-13-24-16-9-3-7-14-6-1-2-8-15(14)16/h1-2,6,8,16H,3-5,7,9-13H2,(H,21,22)(H2,19,20,23)
InChIKeyXSIDYAFYCWYTIH-UHFFFAOYSA-N
XLogP2.63
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673678
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 95906107
1-[(2R)-4-hydroxybutan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 97086994
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185393
2-methyl-3-(methylamino)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]propanamide
CID 119787357
2-(2-methoxyethoxy)-N-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378094
4-amino-3-methoxy-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]butanamide
CID 120592406
4-(hydroxymethyl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidine-1-carboxamide
CID 111173783
2-(oxan-4-yl)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide
CID 119032738
3-(1-methylpyrazol-4-yl)-N-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]propanamide
CID 95378072
2-[(2R)-oxolan-2-yl]-N-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378100

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid (CID 122002145) is 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCCCOC1CCCc2ccccc21.
What is the InChIKey of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid?
The InChIKey is XSIDYAFYCWYTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-17(22)10-4-11-19-18(23)20-12-5-13-24-16-9-3-7-14-6-1-2-8-15(14)16/h1-2,6,8,16H,3-5,7,9-13H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid?
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122002145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).