dibutyl (2S)-2-acetamidobutanedioate

C14H25NO5 — CID 6426994

IUPACdibutyl (2S)-2-acetamidobutanedioate
SMILESCCCCOC(=O)C[C@H](NC(C)=O)C(=O)OCCCC
InChIInChI=1S/C14H25NO5/c1-4-6-8-19-13(17)10-12(15-11(3)16)14(18)20-9-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyYSTQYNVOJZDPDQ-LBPRGKRZSA-N
MW287.36 g/mol
LogP1.57
Rot. Bonds10

About dibutyl (2S)-2-acetamidobutanedioate

dibutyl (2S)-2-acetamidobutanedioate (PubChem CID 6426994) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is dibutyl (2S)-2-acetamidobutanedioate.

Molecular Properties

Compound Namedibutyl (2S)-2-acetamidobutanedioate
PubChem CID6426994
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Namedibutyl (2S)-2-acetamidobutanedioate
SMILESCCCCOC(=O)C[C@H](NC(C)=O)C(=O)OCCCC
InChIInChI=1S/C14H25NO5/c1-4-6-8-19-13(17)10-12(15-11(3)16)14(18)20-9-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyYSTQYNVOJZDPDQ-LBPRGKRZSA-N
XLogP1.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl (2S)-2-acetamidobutanedioate?
The IUPAC name of dibutyl (2S)-2-acetamidobutanedioate (CID 6426994) is dibutyl (2S)-2-acetamidobutanedioate.
What is the SMILES notation for dibutyl (2S)-2-acetamidobutanedioate?
The canonical SMILES for dibutyl (2S)-2-acetamidobutanedioate is CCCCOC(=O)C[C@H](NC(C)=O)C(=O)OCCCC.
What is the InChIKey of dibutyl (2S)-2-acetamidobutanedioate?
The InChIKey is YSTQYNVOJZDPDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25NO5/c1-4-6-8-19-13(17)10-12(15-11(3)16)14(18)20-9-7-5-2/h12H,4-10H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of dibutyl (2S)-2-acetamidobutanedioate?
dibutyl (2S)-2-acetamidobutanedioate has a molecular weight of 287.36 g/mol, XLogP of 1.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (2S)-2-acetamidobutanedioate is sourced from PubChem (CID 6426994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).