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

C10H16N4O6 — CID 66733727

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C4H7NO4/c7-5(6(10)11)1-4-2-8-3-9-4;5-2(4(8)9)1-3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1
InChIKeyIWBSOYYTRIESIC-KNIFDHDWSA-N
MW288.26 g/mol
LogP-1.76
Rot. Bonds6

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

(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 66733727) has the molecular formula C10H16N4O6 and a molecular weight of 288.26 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID66733727
Molecular FormulaC10H16N4O6
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C4H7NO4/c7-5(6(10)11)1-4-2-8-3-9-4;5-2(4(8)9)1-3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1
InChIKeyIWBSOYYTRIESIC-KNIFDHDWSA-N
XLogP-1.76
TPSA192.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.26
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 67247866
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (CID 66733727) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is N[C@@H](CC(=O)O)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IWBSOYYTRIESIC-KNIFDHDWSA-N. The full InChI is InChI=1S/C6H9N3O2.C4H7NO4/c7-5(6(10)11)1-4-2-8-3-9-4;5-2(4(8)9)1-3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 288.26 g/mol, XLogP of -1.76, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 66733727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).