(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid

C13H21N3O4 — CID 175897447

IUPAC(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid
SMILESNCCOc1ccc(C[C@](N)(OCCN)C(=O)O)cc1
InChIInChI=1S/C13H21N3O4/c14-5-7-19-11-3-1-10(2-4-11)9-13(16,12(17)18)20-8-6-15/h1-4H,5-9,14-16H2,(H,17,18)/t13-/m0/s1
InChIKeyYJTRTPXVPAZPCF-ZDUSSCGKSA-N
MW283.33 g/mol
LogP-0.72
Rot. Bonds9

About (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid

(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid (PubChem CID 175897447) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid
PubChem CID175897447
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid
SMILESNCCOc1ccc(C[C@](N)(OCCN)C(=O)O)cc1
InChIInChI=1S/C13H21N3O4/c14-5-7-19-11-3-1-10(2-4-11)9-13(16,12(17)18)20-8-6-15/h1-4H,5-9,14-16H2,(H,17,18)/t13-/m0/s1
InChIKeyYJTRTPXVPAZPCF-ZDUSSCGKSA-N
XLogP-0.72
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 18626041
3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid
CID 143613323
2-[4-(2-aminoethoxy)phenoxy]ethanamine;dihydrochloride
CID 46786149
(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
2-[4-(2-methylpropyl)phenoxy]ethanamine
CID 96670599
2-amino-2-[[4-(methoxymethoxy)phenyl]methyl]butanoic acid
CID 146628259
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
2-amino-2-(fluoromethyl)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 175606160
ethyl 2-[[4-(2-aminoethoxy)phenyl]methyl]pentanoate
CID 18625895
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid (CID 175897447) is (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid is NCCOc1ccc(C[C@](N)(OCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid?
The InChIKey is YJTRTPXVPAZPCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21N3O4/c14-5-7-19-11-3-1-10(2-4-11)9-13(16,12(17)18)20-8-6-15/h1-4H,5-9,14-16H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid?
(2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of -0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-aminoethoxy)-3-[4-(2-aminoethoxy)phenyl]propanoic acid is sourced from PubChem (CID 175897447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).