4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid

C8H13NO4 — CID 59171178

IUPAC4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid
SMILESCC(=O)[C@H](C)NC(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4/c1-5(6(2)10)9-7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-/m0/s1
InChIKeyDAPDLSMDDWTGQT-YFKPBYRVSA-N
MW187.19 g/mol
LogP-0.06
Rot. Bonds5

About 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid

4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid (PubChem CID 59171178) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid
PubChem CID59171178
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid
SMILESCC(=O)[C@H](C)NC(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4/c1-5(6(2)10)9-7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-/m0/s1
InChIKeyDAPDLSMDDWTGQT-YFKPBYRVSA-N
XLogP-0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid (CID 59171178) is 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid is CC(=O)[C@H](C)NC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid?
The InChIKey is DAPDLSMDDWTGQT-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(6(2)10)9-7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-/m0/s1.
What are the key properties of 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid?
4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butanoic acid is sourced from PubChem (CID 59171178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).