(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid

C5H11NO5 — CID 141052833

IUPAC(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCC(O)O
InChIInChI=1S/C5H11NO5/c7-2-3(5(10)11)6-1-4(8)9/h3-4,6-9H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyOKTVMAYLDJIYQF-VKHMYHEASA-N
MW165.14 g/mol
LogP-2.67
Rot. Bonds5

About (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid

(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid (PubChem CID 141052833) has the molecular formula C5H11NO5 and a molecular weight of 165.14 g/mol. Its IUPAC name is (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
PubChem CID141052833
Molecular FormulaC5H11NO5
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCC(O)O
InChIInChI=1S/C5H11NO5/c7-2-3(5(10)11)6-1-4(8)9/h3-4,6-9H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyOKTVMAYLDJIYQF-VKHMYHEASA-N
XLogP-2.67
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
CID 21427717
2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid
CID 162349225
(2S)-2-(ethylamino)-3-hydroxypropanoic acid
CID 12003152
(2S)-3-hydroxy-2-(2-hydroxyethylamino)propanoic acid
CID 54359256
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
acetic acid;2-(ethylamino)-3-hydroxypropanoic acid
CID 87797197
(2S)-3-hydroxy-2-(phosphonomethylamino)propanoic acid
CID 25153772
(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid
CID 155265502
(2S)-3-hydroxy-2-(prop-2-ynylamino)propanoic acid
CID 87118755
(2S)-2-(2,3,4,5-tetrahydroxypentylamino)pentanedioic acid
CID 54012869
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid (CID 141052833) is (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCC(O)O.
What is the InChIKey of (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid?
The InChIKey is OKTVMAYLDJIYQF-VKHMYHEASA-N. The full InChI is InChI=1S/C5H11NO5/c7-2-3(5(10)11)6-1-4(8)9/h3-4,6-9H,1-2H2,(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid?
(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid has a molecular weight of 165.14 g/mol, XLogP of -2.67, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 141052833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).