[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate

C14H18ClN3O4 — CID 9013840

IUPAC[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C14H18ClN3O4/c1-3-6-17-13(20)9(2)18-11(19)8-22-14(21)10-5-4-7-16-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyAMRKWEZUUMXJMK-VIFPVBQESA-N
MW327.77 g/mol
LogP0.92
Rot. Bonds7

About [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 9013840) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
PubChem CID9013840
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C14H18ClN3O4/c1-3-6-17-13(20)9(2)18-11(19)8-22-14(21)10-5-4-7-16-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyAMRKWEZUUMXJMK-VIFPVBQESA-N
XLogP0.92
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2,3-dimethylbenzoate
CID 9079683
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 9201685
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 9081222
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515658
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867413
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 9231171
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 7867520
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013765
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013830
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate (CID 9013840) is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate is CCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is AMRKWEZUUMXJMK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-3-6-17-13(20)9(2)18-11(19)8-22-14(21)10-5-4-7-16-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 327.77 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 9013840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).