(2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide

C5H11NO5 — CID 161425950

IUPAC(2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide
SMILESNC[C@H](O)[C@@H](O)CO.O=C=O
InChIInChI=1S/C4H11NO3.CO2/c5-1-3(7)4(8)2-6;2-1-3/h3-4,6-8H,1-2,5H2;/t3-,4-;/m0./s1
InChIKeyVXIZOSASPCCQHB-MMALYQPHSA-N
MW165.14 g/mol
LogP-2.92
Rot. Bonds3

About (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide

(2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide (PubChem CID 161425950) has the molecular formula C5H11NO5 and a molecular weight of 165.14 g/mol. Its IUPAC name is (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide.

Molecular Properties

Compound Name(2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide
PubChem CID161425950
Molecular FormulaC5H11NO5
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name(2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide
SMILESNC[C@H](O)[C@@H](O)CO.O=C=O
InChIInChI=1S/C4H11NO3.CO2/c5-1-3(7)4(8)2-6;2-1-3/h3-4,6-8H,1-2,5H2;/t3-,4-;/m0./s1
InChIKeyVXIZOSASPCCQHB-MMALYQPHSA-N
XLogP-2.92
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 5-2.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-4-aminobutane-1,2,3-triol
CID 25150845
(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;phosphoric acid
CID 87218150
magnesium;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;hydride
CID 173212793
acetic acid;(2R,3S,4R)-5-aminopentane-1,2,3,4-tetrol
CID 46915821
(2S,3R)-butane-1,2,3,4-tetrol;sulfuric acid
CID 162332492
4-amino-2-sulfanylbutane-1,3-diol
CID 57281625
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87972607
(2R,3S,4R,6R)-7-amino-5-methylheptane-1,2,3,4,6-pentol
CID 155375199
butane-1,2,3,4-tetrol;phosphorous acid
CID 139511321
(2S,3R)-butane-1,2,3,4-tetrol;propane-1,2,3-triol
CID 87640100
CID 175818048
CID 175818048

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide?
The IUPAC name of (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide (CID 161425950) is (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide.
What is the SMILES notation for (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide?
The canonical SMILES for (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide is NC[C@H](O)[C@@H](O)CO.O=C=O.
What is the InChIKey of (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide?
The InChIKey is VXIZOSASPCCQHB-MMALYQPHSA-N. The full InChI is InChI=1S/C4H11NO3.CO2/c5-1-3(7)4(8)2-6;2-1-3/h3-4,6-8H,1-2,5H2;/t3-,4-;/m0./s1.
What are the key properties of (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide?
(2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide has a molecular weight of 165.14 g/mol, XLogP of -2.92, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-aminobutane-1,2,3-triol;carbon dioxide is sourced from PubChem (CID 161425950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).