(2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid

C12H21NO5 — CID 11414258

IUPAC(2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid
SMILESCCC[C@@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-5-6-10(18-9(4)15)11(13-8(3)14)7(2)12(16)17/h7,10-11H,5-6H2,1-4H3,(H,13,14)(H,16,17)/t7-,10-,11+/m1/s1
InChIKeySAOSKRFMDWTMNK-ONOSFVFSSA-N
MW259.30 g/mol
LogP0.94
Rot. Bonds7

About (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid

(2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid (PubChem CID 11414258) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid.

Molecular Properties

Compound Name(2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid
PubChem CID11414258
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid
SMILESCCC[C@@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](C)C(=O)O
InChIInChI=1S/C12H21NO5/c1-5-6-10(18-9(4)15)11(13-8(3)14)7(2)12(16)17/h7,10-11H,5-6H2,1-4H3,(H,13,14)(H,16,17)/t7-,10-,11+/m1/s1
InChIKeySAOSKRFMDWTMNK-ONOSFVFSSA-N
XLogP0.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid?
The IUPAC name of (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid (CID 11414258) is (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid.
What is the SMILES notation for (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid?
The canonical SMILES for (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid is CCC[C@@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid?
The InChIKey is SAOSKRFMDWTMNK-ONOSFVFSSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-6-10(18-9(4)15)11(13-8(3)14)7(2)12(16)17/h7,10-11H,5-6H2,1-4H3,(H,13,14)(H,16,17)/t7-,10-,11+/m1/s1.
What are the key properties of (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid?
(2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-acetamido-4-acetyloxy-2-methylheptanoic acid is sourced from PubChem (CID 11414258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).