2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C15H26N2O3S — CID 114460587

IUPAC2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)11-5-8-17(9-6-11)14(20)16-12(13(18)19)7-10-21-4/h5,12H,6-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyMSXISVAMGRZOOB-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.58
Rot. Bonds5

About 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 114460587) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID114460587
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)11-5-8-17(9-6-11)14(20)16-12(13(18)19)7-10-21-4/h5,12H,6-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyMSXISVAMGRZOOB-UHFFFAOYSA-N
XLogP2.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 104929075
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 114411644
(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 104929060
4-tert-butyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774734
5-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]hexanoic acid
CID 114460562
4-methoxy-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanoic acid
CID 114490414
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104909764
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]butanedioic acid
CID 104930400
(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
CID 104930405

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 114460587) is 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MSXISVAMGRZOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-15(2,3)11-5-8-17(9-6-11)14(20)16-12(13(18)19)7-10-21-4/h5,12H,6-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 314.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114460587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).