(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C22H22ClN3O3 — CID 9459242

IUPAC(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-14(2)19(26-22(28)24-17-9-4-3-5-10-17)21(27)29-13-16-12-15-8-6-7-11-18(15)25-20(16)23/h3-12,14,19H,13H2,1-2H3,(H2,24,26,28)/t19-/m0/s1
InChIKeyRDKXBQSQLPITIQ-IBGZPJMESA-N
MW411.89 g/mol
LogP4.78
Rot. Bonds6

About (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 9459242) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID9459242
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1cc2ccccc2nc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-14(2)19(26-22(28)24-17-9-4-3-5-10-17)21(27)29-13-16-12-15-8-6-7-11-18(15)25-20(16)23/h3-12,14,19H,13H2,1-2H3,(H2,24,26,28)/t19-/m0/s1
InChIKeyRDKXBQSQLPITIQ-IBGZPJMESA-N
XLogP4.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617147
(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981667
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
(2-chloroquinolin-3-yl)methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940852
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617139
[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617162
(2-chloroquinolin-3-yl)methyl (2S)-2-(4-fluorophenoxy)propanoate
CID 9487282
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-(phenylcarbamoylamino)butanoate
CID 42899690
(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 41148930
(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
(2-chloroquinolin-3-yl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 9487229

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 9459242) is (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is RDKXBQSQLPITIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14(2)19(26-22(28)24-17-9-4-3-5-10-17)21(27)29-13-16-12-15-8-6-7-11-18(15)25-20(16)23/h3-12,14,19H,13H2,1-2H3,(H2,24,26,28)/t19-/m0/s1.
What are the key properties of (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 411.89 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 9459242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).