(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid

C5H9NO5 — CID 170652608

IUPAC(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
SMILESCN[C@@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C5H9NO5/c1-6-2(4(8)9)3(7)5(10)11/h2-3,6-7H,1H3,(H,8,9)(H,10,11)/t2-,3+/m1/s1
InChIKeyHASCQTFSZDIGFS-GBXIJSLDSA-N
MW163.13 g/mol
LogP-1.90
Rot. Bonds4

About (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid

(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid (PubChem CID 170652608) has the molecular formula C5H9NO5 and a molecular weight of 163.13 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
PubChem CID170652608
Molecular FormulaC5H9NO5
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Name(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
SMILESCN[C@@H](C(=O)O)[C@H](O)C(=O)O
InChIInChI=1S/C5H9NO5/c1-6-2(4(8)9)3(7)5(10)11/h2-3,6-7H,1H3,(H,8,9)(H,10,11)/t2-,3+/m1/s1
InChIKeyHASCQTFSZDIGFS-GBXIJSLDSA-N
XLogP-1.90
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
CID 88679136
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
(2R)-3,3-difluoro-2-(methylamino)propanoic acid
CID 150436276
3,4-dimethyl-2-(methylamino)pentanoic acid
CID 15385160
(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid
CID 144619182
CID 170844591
CID 170844591
2,3-dihydroxy-4-(methylamino)-4-oxobutanoic acid
CID 59089626
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
(2S,3R)-2-amino-3-hydroxybutanedioic acid;hydrochloride
CID 91928385
actinium;2-hydroxy-2-(methylamino)acetic acid
CID 59943619

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid (CID 170652608) is (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid is CN[C@@H](C(=O)O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid?
The InChIKey is HASCQTFSZDIGFS-GBXIJSLDSA-N. The full InChI is InChI=1S/C5H9NO5/c1-6-2(4(8)9)3(7)5(10)11/h2-3,6-7H,1H3,(H,8,9)(H,10,11)/t2-,3+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid?
(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid has a molecular weight of 163.13 g/mol, XLogP of -1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid is sourced from PubChem (CID 170652608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).