ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate

C16H25NO4 — CID 125466926

IUPACethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate
SMILESCCOC(=O)[C@H](c1cccc(OC)c1)[C@H](C)NCCCO
InChIInChI=1S/C16H25NO4/c1-4-21-16(19)15(12(2)17-9-6-10-18)13-7-5-8-14(11-13)20-3/h5,7-8,11-12,15,17-18H,4,6,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKeyVXONSIRMCWCPQC-WFASDCNBSA-N
MW295.38 g/mol
LogP1.70
Rot. Bonds9

About ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate

ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate (PubChem CID 125466926) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate
PubChem CID125466926
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate
SMILESCCOC(=O)[C@H](c1cccc(OC)c1)[C@H](C)NCCCO
InChIInChI=1S/C16H25NO4/c1-4-21-16(19)15(12(2)17-9-6-10-18)13-7-5-8-14(11-13)20-3/h5,7-8,11-12,15,17-18H,4,6,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKeyVXONSIRMCWCPQC-WFASDCNBSA-N
XLogP1.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate 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

2-(3-hydroxypropylamino)-1-(3-methoxyphenyl)-3-methylbutan-1-ol
CID 82314314
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
3-[[2-amino-1-(3-propan-2-yloxyphenyl)ethyl]amino]propan-1-ol
CID 65378876
ethyl 3-acetyloxy-3-(3-methoxyphenyl)-2-phenylpropanoate
CID 139713811
(3S)-4-hydroxy-3-(3-methoxyphenyl)-2-methylbutanamide
CID 140960898
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81372994
ethyl 2-(3-methoxyphenyl)-3-oxooctanoate
CID 54216163
ethyl 3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoate
CID 103258076
butyl 2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetate
CID 81373195

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate?
The IUPAC name of ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate (CID 125466926) is ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate?
The canonical SMILES for ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate is CCOC(=O)[C@H](c1cccc(OC)c1)[C@H](C)NCCCO.
What is the InChIKey of ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate?
The InChIKey is VXONSIRMCWCPQC-WFASDCNBSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-21-16(19)15(12(2)17-9-6-10-18)13-7-5-8-14(11-13)20-3/h5,7-8,11-12,15,17-18H,4,6,9-10H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate?
ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate has a molecular weight of 295.38 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(3-hydroxypropylamino)-2-(3-methoxyphenyl)butanoate is sourced from PubChem (CID 125466926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).