(2S)-2-amino-4-oxohex-5-ynoic acid

C6H7NO3 — CID 102115118

IUPAC(2S)-2-amino-4-oxohex-5-ynoic acid
SMILESC#CC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C6H7NO3/c1-2-4(8)3-5(7)6(9)10/h1,5H,3,7H2,(H,9,10)/t5-/m0/s1
InChIKeyIMBPLEXKBAMGQA-YFKPBYRVSA-N
MW141.13 g/mol
LogP-1.01
Rot. Bonds3

About (2S)-2-amino-4-oxohex-5-ynoic acid

(2S)-2-amino-4-oxohex-5-ynoic acid (PubChem CID 102115118) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is (2S)-2-amino-4-oxohex-5-ynoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxohex-5-ynoic acid
PubChem CID102115118
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name(2S)-2-amino-4-oxohex-5-ynoic acid
SMILESC#CC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C6H7NO3/c1-2-4(8)3-5(7)6(9)10/h1,5H,3,7H2,(H,9,10)/t5-/m0/s1
InChIKeyIMBPLEXKBAMGQA-YFKPBYRVSA-N
XLogP-1.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-aminobutanedioic acid;selane
CID 174828111
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-aminobutanedioic acid;molybdenum
CID 76550864
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864
CID 131864134
CID 131864134
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
(2R)-2-aminobutanedioic acid;zinc;hydrate
CID 156758175
2-aminobutanedioic acid;carbamic acid
CID 87364941
calcium;2-aminobutanedioic acid;hydron
CID 173271568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxohex-5-ynoic acid?
The IUPAC name of (2S)-2-amino-4-oxohex-5-ynoic acid (CID 102115118) is (2S)-2-amino-4-oxohex-5-ynoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxohex-5-ynoic acid?
The canonical SMILES for (2S)-2-amino-4-oxohex-5-ynoic acid is C#CC(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxohex-5-ynoic acid?
The InChIKey is IMBPLEXKBAMGQA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-4(8)3-5(7)6(9)10/h1,5H,3,7H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxohex-5-ynoic acid?
(2S)-2-amino-4-oxohex-5-ynoic acid has a molecular weight of 141.13 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxohex-5-ynoic acid is sourced from PubChem (CID 102115118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).