(2S)-2-(but-2-ynoylamino)butanedioic acid

C8H9NO5 — CID 107986892

IUPAC(2S)-2-(but-2-ynoylamino)butanedioic acid
SMILESCC#CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO5/c1-2-3-6(10)9-5(8(13)14)4-7(11)12/h5H,4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyVNAYUJVGNRTLLW-YFKPBYRVSA-N
MW199.16 g/mol
LogP-0.95
Rot. Bonds4

About (2S)-2-(but-2-ynoylamino)butanedioic acid

(2S)-2-(but-2-ynoylamino)butanedioic acid (PubChem CID 107986892) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (2S)-2-(but-2-ynoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(but-2-ynoylamino)butanedioic acid
PubChem CID107986892
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(2S)-2-(but-2-ynoylamino)butanedioic acid
SMILESCC#CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO5/c1-2-3-6(10)9-5(8(13)14)4-7(11)12/h5H,4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyVNAYUJVGNRTLLW-YFKPBYRVSA-N
XLogP-0.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
(2S)-2-(but-2-ynoylamino)hexanoic acid
CID 107987026
3-(but-2-ynoylamino)-4,4-dimethylpentanoic acid
CID 107986943
3-(but-2-ynoylamino)hexanoic acid
CID 107986940
6-(but-2-ynoylamino)-2-methylheptanoic acid
CID 107986770
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
3-(but-2-ynoylamino)-2-methylbutanoic acid
CID 107986969
N-(1-hydroxy-3-methylbutan-2-yl)but-2-ynamide
CID 107989772
ethene;2-(methylamino)butanedioic acid
CID 174781740
N-[(2S)-4-hydroxybutan-2-yl]but-2-ynamide
CID 130660257
2-(butanoylamino)butanedioic acid;zinc
CID 174973870
N-(1-methylsulfanylpropan-2-yl)but-2-ynamide
CID 131160069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-2-ynoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(but-2-ynoylamino)butanedioic acid (CID 107986892) is (2S)-2-(but-2-ynoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(but-2-ynoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(but-2-ynoylamino)butanedioic acid is CC#CC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(but-2-ynoylamino)butanedioic acid?
The InChIKey is VNAYUJVGNRTLLW-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9NO5/c1-2-3-6(10)9-5(8(13)14)4-7(11)12/h5H,4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-(but-2-ynoylamino)butanedioic acid?
(2S)-2-(but-2-ynoylamino)butanedioic acid has a molecular weight of 199.16 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-2-ynoylamino)butanedioic acid is sourced from PubChem (CID 107986892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).