(2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

C11H21N5O5 — CID 20707210

IUPAC(2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCOC[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H12N2O3/c7-5(6(10)11)1-4-2-8-3-9-4;6-1-2-10-3-4(7)5(8)9/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,1-3,6-7H2,(H,8,9)/t5-;4-/m00/s1
InChIKeyXUEQGVRJGWYGJQ-VDQHJUMDSA-N
MW303.32 g/mol
LogP-2.26
Rot. Bonds8

About (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 20707210) has the molecular formula C11H21N5O5 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID20707210
Molecular FormulaC11H21N5O5
Molecular Weight303.32 g/mol
Exact Mass303.15
IUPAC Name(2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCOC[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H12N2O3/c7-5(6(10)11)1-4-2-8-3-9-4;6-1-2-10-3-4(7)5(8)9/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,1-3,6-7H2,(H,8,9)/t5-;4-/m00/s1
InChIKeyXUEQGVRJGWYGJQ-VDQHJUMDSA-N
XLogP-2.26
TPSA190.57 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.32
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 66733727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (CID 20707210) is (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is NCCOC[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XUEQGVRJGWYGJQ-VDQHJUMDSA-N. The full InChI is InChI=1S/C6H9N3O2.C5H12N2O3/c7-5(6(10)11)1-4-2-8-3-9-4;6-1-2-10-3-4(7)5(8)9/h2-3,5H,1,7H2,(H,8,9)(H,10,11);4H,1-3,6-7H2,(H,8,9)/t5-;4-/m00/s1.
What are the key properties of (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 303.32 g/mol, XLogP of -2.26, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-aminoethoxy)propanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 20707210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).