(2S)-2-(prop-2-enoylamino)butanedioic acid

C7H9NO5 — CID 21119612

IUPAC(2S)-2-(prop-2-enoylamino)butanedioic acid
SMILESC=CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H9NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyUILJLCFPJOIGLP-BYPYZUCNSA-N
MW187.15 g/mol
LogP-0.78
Rot. Bonds5

About (2S)-2-(prop-2-enoylamino)butanedioic acid

(2S)-2-(prop-2-enoylamino)butanedioic acid (PubChem CID 21119612) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is (2S)-2-(prop-2-enoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-enoylamino)butanedioic acid
PubChem CID21119612
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name(2S)-2-(prop-2-enoylamino)butanedioic acid
SMILESC=CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H9NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyUILJLCFPJOIGLP-BYPYZUCNSA-N
XLogP-0.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-enoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(prop-2-enoylamino)butanedioic acid (CID 21119612) is (2S)-2-(prop-2-enoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(prop-2-enoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(prop-2-enoylamino)butanedioic acid is C=CC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-enoylamino)butanedioic acid?
The InChIKey is UILJLCFPJOIGLP-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h2,4H,1,3H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-(prop-2-enoylamino)butanedioic acid?
(2S)-2-(prop-2-enoylamino)butanedioic acid has a molecular weight of 187.15 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enoylamino)butanedioic acid is sourced from PubChem (CID 21119612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).