(2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride

C8H21ClN2O7 — CID 158363914

IUPAC(2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride
SMILESCO.COC(=O)[C@@H](O)CN.Cl.NC[C@H](O)C(=O)O
InChIInChI=1S/C4H9NO3.C3H7NO3.CH4O.ClH/c1-8-4(7)3(6)2-5;4-1-2(5)3(6)7;1-2;/h3,6H,2,5H2,1H3;2,5H,1,4H2,(H,6,7);2H,1H3;1H/t3-;2-;;/m00../s1
InChIKeyBOEUKXYTXNNDHO-AKMQRXGGSA-N
MW292.72 g/mol
LogP-3.10
Rot. Bonds4

About (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride

(2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride (PubChem CID 158363914) has the molecular formula C8H21ClN2O7 and a molecular weight of 292.72 g/mol. Its IUPAC name is (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride.

Molecular Properties

Compound Name(2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride
PubChem CID158363914
Molecular FormulaC8H21ClN2O7
Molecular Weight292.72 g/mol
Exact Mass292.10
IUPAC Name(2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride
SMILESCO.COC(=O)[C@@H](O)CN.Cl.NC[C@H](O)C(=O)O
InChIInChI=1S/C4H9NO3.C3H7NO3.CH4O.ClH/c1-8-4(7)3(6)2-5;4-1-2(5)3(6)7;1-2;/h3,6H,2,5H2,1H3;2,5H,1,4H2,(H,6,7);2H,1H3;1H/t3-;2-;;/m00../s1
InChIKeyBOEUKXYTXNNDHO-AKMQRXGGSA-N
XLogP-3.10
TPSA176.33 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.72
LogP ≤ 5-3.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride?
The IUPAC name of (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride (CID 158363914) is (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride.
What is the SMILES notation for (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride?
The canonical SMILES for (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride is CO.COC(=O)[C@@H](O)CN.Cl.NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride?
The InChIKey is BOEUKXYTXNNDHO-AKMQRXGGSA-N. The full InChI is InChI=1S/C4H9NO3.C3H7NO3.CH4O.ClH/c1-8-4(7)3(6)2-5;4-1-2(5)3(6)7;1-2;/h3,6H,2,5H2,1H3;2,5H,1,4H2,(H,6,7);2H,1H3;1H/t3-;2-;;/m00../s1.
What are the key properties of (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride?
(2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride has a molecular weight of 292.72 g/mol, XLogP of -3.10, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-hydroxypropanoic acid;methanol;methyl (2S)-3-amino-2-hydroxypropanoate;hydrochloride is sourced from PubChem (CID 158363914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).