3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid

C15H21NO4 — CID 81134486

IUPAC3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1cccc(C(O)CN(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C15H21NO4/c1-20-13-4-2-3-11(9-13)14(17)10-16(12-5-6-12)8-7-15(18)19/h2-4,9,12,14,17H,5-8,10H2,1H3,(H,18,19)
InChIKeyDVMZQCBWHKWTQA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.67
Rot. Bonds8

About 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid

3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 81134486) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid
PubChem CID81134486
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid
SMILESCOc1cccc(C(O)CN(CCC(=O)O)C2CC2)c1
InChIInChI=1S/C15H21NO4/c1-20-13-4-2-3-11(9-13)14(17)10-16(12-5-6-12)8-7-15(18)19/h2-4,9,12,14,17H,5-8,10H2,1H3,(H,18,19)
InChIKeyDVMZQCBWHKWTQA-UHFFFAOYSA-N
XLogP1.67
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 81134882
3-[cyclopropyl-(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60886672
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
2-[azetidin-3-yl(ethyl)amino]-1-(3-methoxyphenyl)ethanol
CID 81133809
1-(3-methoxyphenyl)-2-[methyl(piperidin-4-yl)amino]ethanol
CID 81133297
2-[azetidin-3-yl(methyl)amino]-1-(3-methoxyphenyl)ethanol
CID 81133808
2-[butyl(cyclopropyl)amino]-1-phenylethanol
CID 60751435
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate
CID 111487699
2-[cyclopropylmethyl(ethyl)amino]-1-(3-methoxyphenyl)ethanol
CID 63954429
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
2-[cyclopropyl(3-methylbutyl)amino]-1-(3-methylphenyl)ethanol
CID 78976695

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid (CID 81134486) is 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid is COc1cccc(C(O)CN(CCC(=O)O)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid?
The InChIKey is DVMZQCBWHKWTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-20-13-4-2-3-11(9-13)14(17)10-16(12-5-6-12)8-7-15(18)19/h2-4,9,12,14,17H,5-8,10H2,1H3,(H,18,19).
What are the key properties of 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid?
3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 81134486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).