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

C17H29N3O5 — CID 505950

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C17H29N3O5/c1-4-6-8-20(9-7-5-2)16(22)15-14(19-11(3)21)12(18)10-13(25-15)17(23)24/h10,12,14-15H,4-9,18H2,1-3H3,(H,19,21)(H,23,24)/t12-,14+,15+/m0/s1
InChIKeyRFONMZKOXSGBKR-NWANDNLSSA-N
MW355.44 g/mol
LogP0.61
Rot. Bonds9

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

(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505950) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505950
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C17H29N3O5/c1-4-6-8-20(9-7-5-2)16(22)15-14(19-11(3)21)12(18)10-13(25-15)17(23)24/h10,12,14-15H,4-9,18H2,1-3H3,(H,19,21)(H,23,24)/t12-,14+,15+/m0/s1
InChIKeyRFONMZKOXSGBKR-NWANDNLSSA-N
XLogP0.61
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.61
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-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505950) is (2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCN(CCCC)C(=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-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is RFONMZKOXSGBKR-NWANDNLSSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-4-6-8-20(9-7-5-2)16(22)15-14(19-11(3)21)12(18)10-13(25-15)17(23)24/h10,12,14-15H,4-9,18H2,1-3H3,(H,19,21)(H,23,24)/t12-,14+,15+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 0.61, 9 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-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).