[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate

C18H19ClN2O4 — CID 8956074

IUPAC[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-12(18(23)21-14-7-5-11-20-17(14)19)25-16(22)10-9-13-6-3-4-8-15(13)24-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyLQOOAVWPSNCUOM-LBPRGKRZSA-N
MW362.81 g/mol
LogP3.25
Rot. Bonds7

About [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate (PubChem CID 8956074) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
PubChem CID8956074
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C18H19ClN2O4/c1-12(18(23)21-14-7-5-11-20-17(14)19)25-16(22)10-9-13-6-3-4-8-15(13)24-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyLQOOAVWPSNCUOM-LBPRGKRZSA-N
XLogP3.25
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384504
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 55418195
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735990
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55418321
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938407
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061408
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42409075
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568679
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001996
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 16543759
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 42971001

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate (CID 8956074) is [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is LQOOAVWPSNCUOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-12(18(23)21-14-7-5-11-20-17(14)19)25-16(22)10-9-13-6-3-4-8-15(13)24-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate?
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 362.81 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 8956074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).