2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid

C8H15NO6 — CID 162349225

IUPAC2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid
SMILESCC(O)C(CN[C@@H](CO)C(=O)O)C(=O)O
InChIInChI=1S/C8H15NO6/c1-4(11)5(7(12)13)2-9-6(3-10)8(14)15/h4-6,9-11H,2-3H2,1H3,(H,12,13)(H,14,15)/t4?,5?,6-/m0/s1
InChIKeyJDWAVTQAUNPSAJ-WRVKLSGPSA-N
MW221.21 g/mol
LogP-1.90
Rot. Bonds7

About 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid

2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid (PubChem CID 162349225) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid
PubChem CID162349225
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid
SMILESCC(O)C(CN[C@@H](CO)C(=O)O)C(=O)O
InChIInChI=1S/C8H15NO6/c1-4(11)5(7(12)13)2-9-6(3-10)8(14)15/h4-6,9-11H,2-3H2,1H3,(H,12,13)(H,14,15)/t4?,5?,6-/m0/s1
InChIKeyJDWAVTQAUNPSAJ-WRVKLSGPSA-N
XLogP-1.90
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492
(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
CID 141052833
(2S)-3-hydroxy-2-[[(2S)-4,4,4-trifluoro-2,3-dimethylbutyl]amino]propanoic acid
CID 155265502
3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
CID 21427717
(2S)-2-(ethylamino)-3-hydroxypropanoic acid
CID 12003152
(2S)-3-hydroxy-2-(propylamino)propanoic acid
CID 55287062
acetic acid;2-(ethylamino)-3-hydroxypropanoic acid
CID 87797197
(2S)-3-hydroxy-2-(2-hydroxyethylamino)propanoic acid
CID 54359256
(2S)-3-hydroxy-2-(prop-2-ynylamino)propanoic acid
CID 87118755
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
4-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 123309007
2-[(3-hydroxy-2-methylpropyl)amino]-3-methoxypropanoic acid
CID 103253859

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid (CID 162349225) is 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid is CC(O)C(CN[C@@H](CO)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid?
The InChIKey is JDWAVTQAUNPSAJ-WRVKLSGPSA-N. The full InChI is InChI=1S/C8H15NO6/c1-4(11)5(7(12)13)2-9-6(3-10)8(14)15/h4-6,9-11H,2-3H2,1H3,(H,12,13)(H,14,15)/t4?,5?,6-/m0/s1.
What are the key properties of 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid?
2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid has a molecular weight of 221.21 g/mol, XLogP of -1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 162349225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).