(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid

C20H25N3O6S — CID 171322557

IUPAC(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
SMILESNc1ncc(C(=O)N2CC[C@@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)s1.O=CO
InChIInChI=1S/C19H23N3O4S.CH2O2/c20-18-21-11-14(27-18)16(24)22-10-8-15(23)19(12-22,17(25)26)9-4-7-13-5-2-1-3-6-13;2-1-3/h1-3,5-6,11,15,23H,4,7-10,12H2,(H2,20,21)(H,25,26);1H,(H,2,3)/t15-,19-;/m1./s1
InChIKeyXIGMHFCZFVXKBG-AEFICSSHSA-N
MW435.50 g/mol
LogP1.73
Rot. Bonds6

About (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid

(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid (PubChem CID 171322557) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
PubChem CID171322557
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
SMILESNc1ncc(C(=O)N2CC[C@@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)s1.O=CO
InChIInChI=1S/C19H23N3O4S.CH2O2/c20-18-21-11-14(27-18)16(24)22-10-8-15(23)19(12-22,17(25)26)9-4-7-13-5-2-1-3-6-13;2-1-3/h1-3,5-6,11,15,23H,4,7-10,12H2,(H2,20,21)(H,25,26);1H,(H,2,3)/t15-,19-;/m1./s1
InChIKeyXIGMHFCZFVXKBG-AEFICSSHSA-N
XLogP1.73
TPSA154.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid (CID 171322557) is (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid is Nc1ncc(C(=O)N2CC[C@@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)s1.O=CO.
What is the InChIKey of (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid?
The InChIKey is XIGMHFCZFVXKBG-AEFICSSHSA-N. The full InChI is InChI=1S/C19H23N3O4S.CH2O2/c20-18-21-11-14(27-18)16(24)22-10-8-15(23)19(12-22,17(25)26)9-4-7-13-5-2-1-3-6-13;2-1-3/h1-3,5-6,11,15,23H,4,7-10,12H2,(H2,20,21)(H,25,26);1H,(H,2,3)/t15-,19-;/m1./s1.
What are the key properties of (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid?
(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid has a molecular weight of 435.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 171322557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).