3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C23H29ClN2O5 — CID 155101609

IUPAC3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(c1cc(-c2ccc(=O)n(C(C)C)c2)ccc1Cl)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H29ClN2O5/c1-13(2)26-12-16(8-10-19(26)27)15-7-9-18(24)17(11-15)14(3)20(21(28)29)25-22(30)31-23(4,5)6/h7-14,20H,1-6H3,(H,25,30)(H,28,29)
InChIKeyKIRSFHJRNMLZHL-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.83
Rot. Bonds6

About 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 155101609) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID155101609
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Name3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(c1cc(-c2ccc(=O)n(C(C)C)c2)ccc1Cl)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H29ClN2O5/c1-13(2)26-12-16(8-10-19(26)27)15-7-9-18(24)17(11-15)14(3)20(21(28)29)25-22(30)31-23(4,5)6/h7-14,20H,1-6H3,(H,25,30)(H,28,29)
InChIKeyKIRSFHJRNMLZHL-UHFFFAOYSA-N
XLogP4.83
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]carbamate;N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide
CID 164996250
tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(3-methyltriazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 155101751
tert-butyl N-[3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[3-fluoro-4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 155101317
tert-butyl N-[1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-chloroanilino]-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]carbamate
CID 155690885
3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 165490319
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67722195
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 155101609) is 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(c1cc(-c2ccc(=O)n(C(C)C)c2)ccc1Cl)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is KIRSFHJRNMLZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-13(2)26-12-16(8-10-19(26)27)15-7-9-18(24)17(11-15)14(3)20(21(28)29)25-22(30)31-23(4,5)6/h7-14,20H,1-6H3,(H,25,30)(H,28,29).
What are the key properties of 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 448.95 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 155101609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).