(2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C13H22N2O5 — CID 15507904

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H22N2O5/c1-4-8(5-2)19-13-11(15-7(3)16)9(14)6-10(20-13)12(17)18/h6,8-9,11,13H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t9-,11+,13+/m0/s1
InChIKeyNAZKIJCJPFHLOP-UFGOTCBOSA-N
MW286.33 g/mol
LogP0.35
Rot. Bonds6

About (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 15507904) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID15507904
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H22N2O5/c1-4-8(5-2)19-13-11(15-7(3)16)9(14)6-10(20-13)12(17)18/h6,8-9,11,13H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t9-,11+,13+/m0/s1
InChIKeyNAZKIJCJPFHLOP-UFGOTCBOSA-N
XLogP0.35
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 15507904) is (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CCC(CC)O[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is NAZKIJCJPFHLOP-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-4-8(5-2)19-13-11(15-7(3)16)9(14)6-10(20-13)12(17)18/h6,8-9,11,13H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t9-,11+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-2-pentan-3-yloxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 15507904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).