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

C14H24N2O3 — CID 104929075

IUPAC(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-5-11(12(17)18)15-13(19)16-8-6-10(7-9-16)14(2,3)4/h6,11H,5,7-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyLKQOACMQALPJTO-NSHDSACASA-N
MW268.36 g/mol
LogP2.24
Rot. Bonds3

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

(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid (PubChem CID 104929075) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
PubChem CID104929075
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
SMILESCC[C@H](NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-5-11(12(17)18)15-13(19)16-8-6-10(7-9-16)14(2,3)4/h6,11H,5,7-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyLKQOACMQALPJTO-NSHDSACASA-N
XLogP2.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid (CID 104929075) is (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid is CC[C@H](NC(=O)N1CC=C(C(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
The InChIKey is LKQOACMQALPJTO-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-11(12(17)18)15-13(19)16-8-6-10(7-9-16)14(2,3)4/h6,11H,5,7-9H2,1-4H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid?
(2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104929075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).