3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid

C16H26N2O4 — CID 145252004

IUPAC3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
SMILESCCCN(CCO)c1ccc(OC)c(CC(N)CC(=O)O)c1
InChIInChI=1S/C16H26N2O4/c1-3-6-18(7-8-19)14-4-5-15(22-2)12(10-14)9-13(17)11-16(20)21/h4-5,10,13,19H,3,6-9,11,17H2,1-2H3,(H,20,21)
InChIKeyTVPSFXLUOQBUPY-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.25
Rot. Bonds10

About 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid

3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid (PubChem CID 145252004) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
PubChem CID145252004
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid
SMILESCCCN(CCO)c1ccc(OC)c(CC(N)CC(=O)O)c1
InChIInChI=1S/C16H26N2O4/c1-3-6-18(7-8-19)14-4-5-15(22-2)12(10-14)9-13(17)11-16(20)21/h4-5,10,13,19H,3,6-9,11,17H2,1-2H3,(H,20,21)
InChIKeyTVPSFXLUOQBUPY-UHFFFAOYSA-N
XLogP1.25
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
CID 126510912
(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
CID 126510911
(3S)-3-amino-4-[5-(3-chloropropyl)-2-methoxyphenyl]butanoic acid
CID 159296460
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866
(3R)-3-amino-4-[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-2-methylphenyl]butanoic acid
CID 118276543
methyl 3-amino-4-(2-methoxy-5-methylphenyl)butanoate
CID 82351379
3-amino-4-[4-(5-fluoro-2-methoxyphenyl)phenyl]butanoic acid
CID 67208775
ethane;2-(N-ethyl-3,4-dimethoxyanilino)ethanol
CID 142222447
2-[3-amino-4-ethoxy-N-(2-hydroxyethyl)anilino]ethanol
CID 22026558
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
CID 82351098

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid?
The IUPAC name of 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid (CID 145252004) is 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid.
What is the SMILES notation for 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid?
The canonical SMILES for 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid is CCCN(CCO)c1ccc(OC)c(CC(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid?
The InChIKey is TVPSFXLUOQBUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-3-6-18(7-8-19)14-4-5-15(22-2)12(10-14)9-13(17)11-16(20)21/h4-5,10,13,19H,3,6-9,11,17H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid?
3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid has a molecular weight of 310.39 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[2-hydroxyethyl(propyl)amino]-2-methoxyphenyl]butanoic acid is sourced from PubChem (CID 145252004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).