dimethyl (2S)-2-amino-3-hydroxybutanedioate

C6H11NO5 — CID 11030367

IUPACdimethyl (2S)-2-amino-3-hydroxybutanedioate
SMILESCOC(=O)C(O)[C@H](N)C(=O)OC
InChIInChI=1S/C6H11NO5/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,8H,7H2,1-2H3/t3-,4?/m0/s1
InChIKeyFKPFNKFGJIMFFG-WUCPZUCCSA-N
MW177.16 g/mol
LogP-1.98
Rot. Bonds3

About dimethyl (2S)-2-amino-3-hydroxybutanedioate

dimethyl (2S)-2-amino-3-hydroxybutanedioate (PubChem CID 11030367) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is dimethyl (2S)-2-amino-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-amino-3-hydroxybutanedioate
PubChem CID11030367
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Namedimethyl (2S)-2-amino-3-hydroxybutanedioate
SMILESCOC(=O)C(O)[C@H](N)C(=O)OC
InChIInChI=1S/C6H11NO5/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,8H,7H2,1-2H3/t3-,4?/m0/s1
InChIKeyFKPFNKFGJIMFFG-WUCPZUCCSA-N
XLogP-1.98
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
methyl (2R,3R)-3-acetyloxy-2,3-dihydroxypropanoate
CID 15664036
dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
CID 45116933
methyl (2S,3R)-2-amino-3-fluorobutanoate
CID 131009170
methyl (3R)-2-amino-3-methoxybutanoate
CID 87094409
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
copper(1+);2,3-dihydroxy-4-methoxy-4-oxobutanoate
CID 175450123
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-amino-3-hydroxybutanedioate?
The IUPAC name of dimethyl (2S)-2-amino-3-hydroxybutanedioate (CID 11030367) is dimethyl (2S)-2-amino-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2S)-2-amino-3-hydroxybutanedioate?
The canonical SMILES for dimethyl (2S)-2-amino-3-hydroxybutanedioate is COC(=O)C(O)[C@H](N)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-amino-3-hydroxybutanedioate?
The InChIKey is FKPFNKFGJIMFFG-WUCPZUCCSA-N. The full InChI is InChI=1S/C6H11NO5/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,8H,7H2,1-2H3/t3-,4?/m0/s1.
What are the key properties of dimethyl (2S)-2-amino-3-hydroxybutanedioate?
dimethyl (2S)-2-amino-3-hydroxybutanedioate has a molecular weight of 177.16 g/mol, XLogP of -1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-amino-3-hydroxybutanedioate is sourced from PubChem (CID 11030367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).