(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid

C13H20N2O4 — CID 54430735

IUPAC(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
SMILESN[C@H](Cc1ccc(N(CCO)CCO)cc1)C(=O)O
InChIInChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m1/s1
InChIKeyWHGUXSYETMNGJA-GFCCVEGCSA-N
MW268.31 g/mol
LogP-0.57
Rot. Bonds8

About (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid

(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid (PubChem CID 54430735) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
PubChem CID54430735
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
SMILESN[C@H](Cc1ccc(N(CCO)CCO)cc1)C(=O)O
InChIInChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m1/s1
InChIKeyWHGUXSYETMNGJA-GFCCVEGCSA-N
XLogP-0.57
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate
CID 66894906
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
(2S)-2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 67057392
2-amino-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
CID 77218984
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
2-[4-(2-aminobutyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 170889215
2-amino-3-[4-[benzyl(ethyl)amino]phenyl]propanoic acid
CID 170880297
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049
(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
CID 14457220

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid (CID 54430735) is (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid is N[C@H](Cc1ccc(N(CCO)CCO)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid?
The InChIKey is WHGUXSYETMNGJA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid?
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid has a molecular weight of 268.31 g/mol, XLogP of -0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 54430735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).