(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride

C5H10ClNO5 — CID 88679136

IUPAC(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
SMILESCN[C@H](C(=O)O)C(O)C(=O)O.Cl
InChIInChI=1S/C5H9NO5.ClH/c1-6-2(4(8)9)3(7)5(10)11;/h2-3,6-7H,1H3,(H,8,9)(H,10,11);1H/t2-,3?;/m0./s1
InChIKeyHYGYIUITBITIRM-ZDBUTHECSA-N
MW199.59 g/mol
LogP-1.47
Rot. Bonds4

About (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride

(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride (PubChem CID 88679136) has the molecular formula C5H10ClNO5 and a molecular weight of 199.59 g/mol. Its IUPAC name is (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
PubChem CID88679136
Molecular FormulaC5H10ClNO5
Molecular Weight199.59 g/mol
Exact Mass199.02
IUPAC Name(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
SMILESCN[C@H](C(=O)O)C(O)C(=O)O.Cl
InChIInChI=1S/C5H9NO5.ClH/c1-6-2(4(8)9)3(7)5(10)11;/h2-3,6-7H,1H3,(H,8,9)(H,10,11);1H/t2-,3?;/m0./s1
InChIKeyHYGYIUITBITIRM-ZDBUTHECSA-N
XLogP-1.47
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
CID 170652608
(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
(2S,3R)-2-amino-3-hydroxybutanedioic acid;hydrochloride
CID 91928385
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
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
actinium;2-hydroxy-2-(methylamino)acetic acid
CID 59943619

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride?
The IUPAC name of (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride (CID 88679136) is (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride.
What is the SMILES notation for (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride?
The canonical SMILES for (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride is CN[C@H](C(=O)O)C(O)C(=O)O.Cl.
What is the InChIKey of (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride?
The InChIKey is HYGYIUITBITIRM-ZDBUTHECSA-N. The full InChI is InChI=1S/C5H9NO5.ClH/c1-6-2(4(8)9)3(7)5(10)11;/h2-3,6-7H,1H3,(H,8,9)(H,10,11);1H/t2-,3?;/m0./s1.
What are the key properties of (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride?
(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride has a molecular weight of 199.59 g/mol, XLogP of -1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride is sourced from PubChem (CID 88679136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).