ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate

C15H24N2O4 — CID 66894906

IUPACethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C15H24N2O4/c1-2-21-15(20)14(16)11-12-3-5-13(6-4-12)17(7-9-18)8-10-19/h3-6,14,18-19H,2,7-11,16H2,1H3/t14-/m0/s1
InChIKeySGGQBHRRWIOQJL-AWEZNQCLSA-N
MW296.37 g/mol
LogP-0.09
Rot. Bonds9

About ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate (PubChem CID 66894906) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate
PubChem CID66894906
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Nameethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C15H24N2O4/c1-2-21-15(20)14(16)11-12-3-5-13(6-4-12)17(7-9-18)8-10-19/h3-6,14,18-19H,2,7-11,16H2,1H3/t14-/m0/s1
InChIKeySGGQBHRRWIOQJL-AWEZNQCLSA-N
XLogP-0.09
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
2-[4-(2-aminobutyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 170889215
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-(4-pentylphenyl)propanoate
CID 170884689
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate (CID 66894906) is ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(N(CCO)CCO)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate?
The InChIKey is SGGQBHRRWIOQJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-2-21-15(20)14(16)11-12-3-5-13(6-4-12)17(7-9-18)8-10-19/h3-6,14,18-19H,2,7-11,16H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate?
ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate has a molecular weight of 296.37 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate is sourced from PubChem (CID 66894906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).