(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate

C6H14N2O5 — CID 132647917

IUPAC(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate
SMILESC[C@@H](OC(=O)CN)[C@H](N)C(=O)O.O
InChIInChI=1S/C6H12N2O4.H2O/c1-3(5(8)6(10)11)12-4(9)2-7;/h3,5H,2,7-8H2,1H3,(H,10,11);1H2/t3-,5+;/m1./s1
InChIKeyNBNWLLZNCPBAIY-ZJQZTCRYSA-N
MW194.19 g/mol
LogP-2.54
Rot. Bonds4

About (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate

(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate (PubChem CID 132647917) has the molecular formula C6H14N2O5 and a molecular weight of 194.19 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate
PubChem CID132647917
Molecular FormulaC6H14N2O5
Molecular Weight194.19 g/mol
Exact Mass194.09
IUPAC Name(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate
SMILESC[C@@H](OC(=O)CN)[C@H](N)C(=O)O.O
InChIInChI=1S/C6H12N2O4.H2O/c1-3(5(8)6(10)11)12-4(9)2-7;/h3,5H,2,7-8H2,1H3,(H,10,11);1H2/t3-,5+;/m1./s1
InChIKeyNBNWLLZNCPBAIY-ZJQZTCRYSA-N
XLogP-2.54
TPSA147.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-2.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-2,4-dioxobutanoic acid
CID 155898897
(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
(2S)-2-amino-3-octanoyloxybutanoic acid
CID 141246008
(2S,3R)-2-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxybutanoic acid
CID 54372856
(2S,3R)-2-amino-3-[(2S,3R)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxybutanoyl]oxybutanoic acid
CID 87087959
(2S,3R)-2-amino-3-hydroperoxybutanoic acid
CID 87435001
(2S)-2-amino-3-ethoxybutanoic acid
CID 22301551
(2S,3R)-2-amino-3-(2-propylpentanoyloxy)butanoic acid;hydrochloride
CID 141148874
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
2-aminoacetic acid;(2R)-2-amino-3-methylpentanoic acid
CID 87257190
(2S)-2-aminopropanoic acid;methyl 2-aminoacetate;hydrochloride
CID 175513971
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;hydrochloride
CID 159922331

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate?
The IUPAC name of (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate (CID 132647917) is (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate.
What is the SMILES notation for (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate?
The canonical SMILES for (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate is C[C@@H](OC(=O)CN)[C@H](N)C(=O)O.O.
What is the InChIKey of (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate?
The InChIKey is NBNWLLZNCPBAIY-ZJQZTCRYSA-N. The full InChI is InChI=1S/C6H12N2O4.H2O/c1-3(5(8)6(10)11)12-4(9)2-7;/h3,5H,2,7-8H2,1H3,(H,10,11);1H2/t3-,5+;/m1./s1.
What are the key properties of (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate?
(2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate has a molecular weight of 194.19 g/mol, XLogP of -2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(2-aminoacetyl)oxybutanoic acid;hydrate is sourced from PubChem (CID 132647917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).