(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid

C6H8N2O4 — CID 54509092

IUPAC(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
SMILESN#CCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C6H8N2O4/c7-1-2-12-6(11)4(8)3-5(9)10/h4H,2-3,8H2,(H,9,10)/t4-/m0/s1
InChIKeyYHVGUDJGCGGNNB-BYPYZUCNSA-N
MW172.14 g/mol
LogP-1.14
Rot. Bonds4

About (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid

(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid (PubChem CID 54509092) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
PubChem CID54509092
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid
SMILESN#CCOC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C6H8N2O4/c7-1-2-12-6(11)4(8)3-5(9)10/h4H,2-3,8H2,(H,9,10)/t4-/m0/s1
InChIKeyYHVGUDJGCGGNNB-BYPYZUCNSA-N
XLogP-1.14
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl (2S)-2-amino-3-phenylpropanoate
CID 54189157
(3S)-3-amino-4-aminooxy-4-oxobutanoic acid
CID 20575901
cyanomethyl hydrogen carbonate
CID 18508970
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674
(3S)-3-amino-4-(3,3-diaminopropoxy)-4-oxobutanoic acid
CID 139681719
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
3-(cyanomethoxy)-3-oxopropanoic acid
CID 87479767
(2S)-2-amino-5-(cyanomethoxy)-5-oxopentanoic acid
CID 87638032
bis(cyanomethyl) 2-(2-oxopropyl)propanedioate
CID 130219861
(3S)-3-amino-4-(2,3-dihydroxypropoxy)-4-oxobutanoic acid
CID 54121468
cyanomethyl 2-cyanopropanoate
CID 162130339
4-acetyloxy-3-amino-4-oxobutanoic acid
CID 22496678

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid (CID 54509092) is (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid is N#CCOC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid?
The InChIKey is YHVGUDJGCGGNNB-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8N2O4/c7-1-2-12-6(11)4(8)3-5(9)10/h4H,2-3,8H2,(H,9,10)/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid?
(3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid has a molecular weight of 172.14 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(cyanomethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 54509092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).