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

C13H23N5O9 — CID 67247866

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C4H7NO4.C3H7NO3/c7-5(6(10)11)1-4-2-8-3-9-4;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7)/t5-;2*2-/m000/s1
InChIKeyINMYHLJNCIBJSD-KOKHDOHPSA-N
MW393.35 g/mol
LogP-3.37
Rot. Bonds8

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

(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 67247866) has the molecular formula C13H23N5O9 and a molecular weight of 393.35 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID67247866
Molecular FormulaC13H23N5O9
Molecular Weight393.35 g/mol
Exact Mass393.15
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C4H7NO4.C3H7NO3/c7-5(6(10)11)1-4-2-8-3-9-4;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7)/t5-;2*2-/m000/s1
InChIKeyINMYHLJNCIBJSD-KOKHDOHPSA-N
XLogP-3.37
TPSA276.17 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.35
LogP ≤ 5-3.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CID 66733727
2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2,4-diamino-4-oxobutanoic acid
CID 19078893
(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
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
(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;sulfane
CID 158124499
(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;formaldehyde
CID 67449717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid (CID 67247866) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic 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-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)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-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is INMYHLJNCIBJSD-KOKHDOHPSA-N. The full InChI is InChI=1S/C6H9N3O2.C4H7NO4.C3H7NO3/c7-5(6(10)11)1-4-2-8-3-9-4;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7)/t5-;2*2-/m000/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 393.35 g/mol, XLogP of -3.37, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 67247866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).