3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid

C26H36ClNO3 — CID 159717487

IUPAC3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C2CC(C(C)(C)C)C2)c(Cl)c1
InChIInChI=1S/C26H36ClNO3/c1-16(2)21-15-28(10-9-24(30)31)23(29)14-26(21,6)18-7-8-20(22(27)13-18)17-11-19(12-17)25(3,4)5/h7-8,13,15-17,19H,9-12,14H2,1-6H3,(H,30,31)/t17?,19?,26-/m0/s1
InChIKeyMZPOQYOOSRXMSO-QVTSAQFISA-N
MW446.03 g/mol
LogP6.38
Rot. Bonds6

About 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid

3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (PubChem CID 159717487) has the molecular formula C26H36ClNO3 and a molecular weight of 446.03 g/mol. Its IUPAC name is 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
PubChem CID159717487
Molecular FormulaC26H36ClNO3
Molecular Weight446.03 g/mol
Exact Mass445.24
IUPAC Name3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
SMILESCC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C2CC(C(C)(C)C)C2)c(Cl)c1
InChIInChI=1S/C26H36ClNO3/c1-16(2)21-15-28(10-9-24(30)31)23(29)14-26(21,6)18-7-8-20(22(27)13-18)17-11-19(12-17)25(3,4)5/h7-8,13,15-17,19H,9-12,14H2,1-6H3,(H,30,31)/t17?,19?,26-/m0/s1
InChIKeyMZPOQYOOSRXMSO-QVTSAQFISA-N
XLogP6.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (CID 159717487) is 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C2CC(C(C)(C)C)C2)c(Cl)c1.
What is the InChIKey of 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
The InChIKey is MZPOQYOOSRXMSO-QVTSAQFISA-N. The full InChI is InChI=1S/C26H36ClNO3/c1-16(2)21-15-28(10-9-24(30)31)23(29)14-26(21,6)18-7-8-20(22(27)13-18)17-11-19(12-17)25(3,4)5/h7-8,13,15-17,19H,9-12,14H2,1-6H3,(H,30,31)/t17?,19?,26-/m0/s1.
What are the key properties of 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?
3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid has a molecular weight of 446.03 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-[4-(3-tert-butylcyclobutyl)-3-chlorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is sourced from PubChem (CID 159717487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).