(2S)-2-amino-4-oxalooxybutanoic acid

C6H9NO6 — CID 46173773

IUPAC(2S)-2-amino-4-oxalooxybutanoic acid
SMILESN[C@@H](CCOC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeyVKKDEHWBBKSWQQ-VKHMYHEASA-N
MW191.14 g/mol
LogP-1.58
Rot. Bonds4

About (2S)-2-amino-4-oxalooxybutanoic acid

(2S)-2-amino-4-oxalooxybutanoic acid (PubChem CID 46173773) has the molecular formula C6H9NO6 and a molecular weight of 191.14 g/mol. Its IUPAC name is (2S)-2-amino-4-oxalooxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxalooxybutanoic acid
PubChem CID46173773
Molecular FormulaC6H9NO6
Molecular Weight191.14 g/mol
Exact Mass191.04
IUPAC Name(2S)-2-amino-4-oxalooxybutanoic acid
SMILESN[C@@H](CCOC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeyVKKDEHWBBKSWQQ-VKHMYHEASA-N
XLogP-1.58
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
CID 87990253
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CID 954
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 87408943
2-amino-6-(2-methylprop-2-enoyloxy)hexanoic acid
CID 123260181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxalooxybutanoic acid?
The IUPAC name of (2S)-2-amino-4-oxalooxybutanoic acid (CID 46173773) is (2S)-2-amino-4-oxalooxybutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxalooxybutanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxalooxybutanoic acid is N[C@@H](CCOC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxalooxybutanoic acid?
The InChIKey is VKKDEHWBBKSWQQ-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxalooxybutanoic acid?
(2S)-2-amino-4-oxalooxybutanoic acid has a molecular weight of 191.14 g/mol, XLogP of -1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxalooxybutanoic acid is sourced from PubChem (CID 46173773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).