(2S)-2-acetamidobutanedioate

C6H7NO5-2 — CID 2042020

IUPAC(2S)-2-acetamidobutanedioate
SMILESCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1
InChIKeyOTCCIMWXFLJLIA-BYPYZUCNSA-L
MW173.12 g/mol
LogP-3.62
Rot. Bonds4

About (2S)-2-acetamidobutanedioate

(2S)-2-acetamidobutanedioate (PubChem CID 2042020) has the molecular formula C6H7NO5-2 and a molecular weight of 173.12 g/mol. Its IUPAC name is (2S)-2-acetamidobutanedioate.

Molecular Properties

Compound Name(2S)-2-acetamidobutanedioate
PubChem CID2042020
Molecular FormulaC6H7NO5-2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name(2S)-2-acetamidobutanedioate
SMILESCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1
InChIKeyOTCCIMWXFLJLIA-BYPYZUCNSA-L
XLogP-3.62
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 5-3.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamidobutanedioate?
The IUPAC name of (2S)-2-acetamidobutanedioate (CID 2042020) is (2S)-2-acetamidobutanedioate.
What is the SMILES notation for (2S)-2-acetamidobutanedioate?
The canonical SMILES for (2S)-2-acetamidobutanedioate is CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-acetamidobutanedioate?
The InChIKey is OTCCIMWXFLJLIA-BYPYZUCNSA-L. The full InChI is InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1.
What are the key properties of (2S)-2-acetamidobutanedioate?
(2S)-2-acetamidobutanedioate has a molecular weight of 173.12 g/mol, XLogP of -3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamidobutanedioate is sourced from PubChem (CID 2042020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).