(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C21H21ClN2O4 — CID 8575946

IUPAC(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCc1c(Cl)c(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)nc2ccccc12
InChIInChI=1S/C21H21ClN2O4/c1-12(2)19(24-20(25)17-9-6-10-27-17)21(26)28-11-16-18(22)13(3)14-7-4-5-8-15(14)23-16/h4-10,12,19H,11H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyGICAIXNUVAGVLU-IBGZPJMESA-N
MW400.86 g/mol
LogP4.29
Rot. Bonds6

About (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 8575946) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID8575946
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCc1c(Cl)c(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)nc2ccccc12
InChIInChI=1S/C21H21ClN2O4/c1-12(2)19(24-20(25)17-9-6-10-27-17)21(26)28-11-16-18(22)13(3)14-7-4-5-8-15(14)23-16/h4-10,12,19H,11H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyGICAIXNUVAGVLU-IBGZPJMESA-N
XLogP4.29
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7993348
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2126269
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
(3-propyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55938785
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575738
[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 4837818
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575621
N-[3-methyl-1-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 17471674
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
cyclohexylmethyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 51491143

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 8575946) is (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is Cc1c(Cl)c(COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)nc2ccccc12.
What is the InChIKey of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is GICAIXNUVAGVLU-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12(2)19(24-20(25)17-9-6-10-27-17)21(26)28-11-16-18(22)13(3)14-7-4-5-8-15(14)23-16/h4-10,12,19H,11H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 400.86 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 8575946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).