(2S,3S)-2-amino-3-methoxybutanedioic acid

C5H9NO5 — CID 12047098

IUPAC(2S,3S)-2-amino-3-methoxybutanedioic acid
SMILESCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C5H9NO5/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKeyFDQLAEMVGNHRBH-HRFVKAFMSA-N
MW163.13 g/mol
LogP-1.50
Rot. Bonds4

About (2S,3S)-2-amino-3-methoxybutanedioic acid

(2S,3S)-2-amino-3-methoxybutanedioic acid (PubChem CID 12047098) has the molecular formula C5H9NO5 and a molecular weight of 163.13 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methoxybutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methoxybutanedioic acid
PubChem CID12047098
Molecular FormulaC5H9NO5
Molecular Weight163.13 g/mol
Exact Mass163.05
IUPAC Name(2S,3S)-2-amino-3-methoxybutanedioic acid
SMILESCO[C@H](C(=O)O)[C@H](N)C(=O)O
InChIInChI=1S/C5H9NO5/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKeyFDQLAEMVGNHRBH-HRFVKAFMSA-N
XLogP-1.50
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

DL-threo-beta-Hydroxyaspartic acid
CID 443239
3-Hydroxyaspartic acid
CID 5425
beta-Hydroxy-L-aspartic acid
CID 14463
(3S)-3-hydroxy-D-aspartic acid
CID 6603868
(3R)-3-hydroxy-D-aspartic acid
CID 11788378
L-erythro-3-hydroxyaspartate
CID 28125549
2-Amino-4-ethoxy-3-hydroxybutanoic acid
CID 86136791
Aspartic Acid-4-Carboxymethyl Ester
CID 17753844
(2S,3S)-2-amino-3-(cyclobutylmethoxy)butanedioic acid
CID 145952092
(2S,3S)-2-amino-3-prop-2-ynoxybutanedioic acid
CID 145952717
(3S)-2-amino-3-hydroxybutanedioic acid
CID 16760021
(3S)-3-hydroxy-L-aspartate(1-)
CID 25201926

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methoxybutanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-methoxybutanedioic acid (CID 12047098) is (2S,3S)-2-amino-3-methoxybutanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-methoxybutanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-methoxybutanedioic acid is CO[C@H](C(=O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-methoxybutanedioic acid?
The InChIKey is FDQLAEMVGNHRBH-HRFVKAFMSA-N. The full InChI is InChI=1S/C5H9NO5/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methoxybutanedioic acid?
(2S,3S)-2-amino-3-methoxybutanedioic acid has a molecular weight of 163.13 g/mol, XLogP of -1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methoxybutanedioic acid is sourced from PubChem (CID 12047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).