[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

C20H23N3O6 — CID 8570573

IUPAC[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cccc(NC(N)=O)c2)cc1OC
InChIInChI=1S/C20H23N3O6/c1-12(29-19(25)14-5-4-6-15(10-14)23-20(21)26)18(24)22-11-13-7-8-16(27-2)17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,22,24)(H3,21,23,26)/t12-/m0/s1
InChIKeyZLGXTUWJFCSFSY-LBPRGKRZSA-N
MW401.42 g/mol
LogP2.06
Rot. Bonds8

About [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (PubChem CID 8570573) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
PubChem CID8570573
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2cccc(NC(N)=O)c2)cc1OC
InChIInChI=1S/C20H23N3O6/c1-12(29-19(25)14-5-4-6-15(10-14)23-20(21)26)18(24)22-11-13-7-8-16(27-2)17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,22,24)(H3,21,23,26)/t12-/m0/s1
InChIKeyZLGXTUWJFCSFSY-LBPRGKRZSA-N
XLogP2.06
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate with MolForge

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
3-(carbamoylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 9470765
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-iodophenoxy)propanamide
CID 25466275
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (CID 8570573) is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2cccc(NC(N)=O)c2)cc1OC.
What is the InChIKey of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The InChIKey is ZLGXTUWJFCSFSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(29-19(25)14-5-4-6-15(10-14)23-20(21)26)18(24)22-11-13-7-8-16(27-2)17(9-13)28-3/h4-10,12H,11H2,1-3H3,(H,22,24)(H3,21,23,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate has a molecular weight of 401.42 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8570573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).