(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H37N3O5 — CID 505947

IUPAC(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C21H37N3O5/c1-4-6-7-8-9-10-11-13-24(12-5-2)20(26)19-18(23-15(3)25)16(22)14-17(29-19)21(27)28/h14,16,18-19H,4-13,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
InChIKeyBJULSUJSTYFIBV-QXAKKESOSA-N
MW411.54 g/mol
LogP2.17
Rot. Bonds13

About (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 505947) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID505947
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C21H37N3O5/c1-4-6-7-8-9-10-11-13-24(12-5-2)20(26)19-18(23-15(3)25)16(22)14-17(29-19)21(27)28/h14,16,18-19H,4-13,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
InChIKeyBJULSUJSTYFIBV-QXAKKESOSA-N
XLogP2.17
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.17
H-Bond Donors ≤ 53
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 (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 505947) is (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CCCCCCCCCN(CCC)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-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is BJULSUJSTYFIBV-QXAKKESOSA-N. The full InChI is InChI=1S/C21H37N3O5/c1-4-6-7-8-9-10-11-13-24(12-5-2)20(26)19-18(23-15(3)25)16(22)14-17(29-19)21(27)28/h14,16,18-19H,4-13,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 2.17, 13 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-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 505947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).