(2S)-2-(propanoylamino)butanedioic acid

C7H11NO5 — CID 15107963

IUPAC(2S)-2-(propanoylamino)butanedioic acid
SMILESCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeySUUXERSKGBYKEZ-BYPYZUCNSA-N
MW189.17 g/mol
LogP-0.56
Rot. Bonds5

About (2S)-2-(propanoylamino)butanedioic acid

(2S)-2-(propanoylamino)butanedioic acid (PubChem CID 15107963) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2S)-2-(propanoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(propanoylamino)butanedioic acid
PubChem CID15107963
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name(2S)-2-(propanoylamino)butanedioic acid
SMILESCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H11NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeySUUXERSKGBYKEZ-BYPYZUCNSA-N
XLogP-0.56
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(propanoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(propanoylamino)butanedioic acid (CID 15107963) is (2S)-2-(propanoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(propanoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(propanoylamino)butanedioic acid is CCC(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(propanoylamino)butanedioic acid?
The InChIKey is SUUXERSKGBYKEZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11NO5/c1-2-5(9)8-4(7(12)13)3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-(propanoylamino)butanedioic acid?
(2S)-2-(propanoylamino)butanedioic acid has a molecular weight of 189.17 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(propanoylamino)butanedioic acid is sourced from PubChem (CID 15107963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).