(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid

C15H23NO4 — CID 146430925

IUPAC(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid
SMILESCCO[C@H](C)c1ccc([C@H](COC)CC(=O)O)cc1N
InChIInChI=1S/C15H23NO4/c1-4-20-10(2)13-6-5-11(7-14(13)16)12(9-19-3)8-15(17)18/h5-7,10,12H,4,8-9,16H2,1-3H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyBQGKNGREMIOXDL-PWSUYJOCSA-N
MW281.35 g/mol
LogP2.57
Rot. Bonds8

About (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid

(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid (PubChem CID 146430925) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid
PubChem CID146430925
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid
SMILESCCO[C@H](C)c1ccc([C@H](COC)CC(=O)O)cc1N
InChIInChI=1S/C15H23NO4/c1-4-20-10(2)13-6-5-11(7-14(13)16)12(9-19-3)8-15(17)18/h5-7,10,12H,4,8-9,16H2,1-3H3,(H,17,18)/t10-,12+/m1/s1
InChIKeyBQGKNGREMIOXDL-PWSUYJOCSA-N
XLogP2.57
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[3-amino-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146430884
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
(3S)-3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]-4-methoxybutanoic acid
CID 122587029
3-[3-amino-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122586032
3-[3-amino-4-(2,3-dihydro-1,4-benzoxazin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122587503
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
ethyl (3R)-3-(3-hydroxyphenyl)-4-methoxybutanoate
CID 125042068
(4R)-4-[3-amino-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]hexanoic acid
CID 146430902
1-[4-[(1R)-1-ethoxyethyl]phenyl]ethanone
CID 124500301

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid (CID 146430925) is (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid is CCO[C@H](C)c1ccc([C@H](COC)CC(=O)O)cc1N.
What is the InChIKey of (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid?
The InChIKey is BQGKNGREMIOXDL-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-20-10(2)13-6-5-11(7-14(13)16)12(9-19-3)8-15(17)18/h5-7,10,12H,4,8-9,16H2,1-3H3,(H,17,18)/t10-,12+/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid?
(3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-4-[(1R)-1-ethoxyethyl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 146430925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).