dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate

C14H23NO7 — CID 91751447

IUPACdipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate
SMILESCC(=O)N[C@H](C(=O)OC(C)C)[C@H](OC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C14H23NO7/c1-7(2)20-13(18)11(15-9(5)16)12(22-10(6)17)14(19)21-8(3)4/h7-8,11-12H,1-6H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyASCXPNFSNANMFN-RYUDHWBXSA-N
MW317.34 g/mol
LogP0.33
Rot. Bonds7

About dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate

dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate (PubChem CID 91751447) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate
PubChem CID91751447
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Namedipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate
SMILESCC(=O)N[C@H](C(=O)OC(C)C)[C@H](OC(C)=O)C(=O)OC(C)C
InChIInChI=1S/C14H23NO7/c1-7(2)20-13(18)11(15-9(5)16)12(22-10(6)17)14(19)21-8(3)4/h7-8,11-12H,1-6H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyASCXPNFSNANMFN-RYUDHWBXSA-N
XLogP0.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate?
The IUPAC name of dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate (CID 91751447) is dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate.
What is the SMILES notation for dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate?
The canonical SMILES for dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate is CC(=O)N[C@H](C(=O)OC(C)C)[C@H](OC(C)=O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate?
The InChIKey is ASCXPNFSNANMFN-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23NO7/c1-7(2)20-13(18)11(15-9(5)16)12(22-10(6)17)14(19)21-8(3)4/h7-8,11-12H,1-6H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate?
dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate has a molecular weight of 317.34 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3S)-2-acetamido-3-acetyloxybutanedioate is sourced from PubChem (CID 91751447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).