[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

C18H19N3O4 — CID 7670970

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H19N3O4/c1-11(25-18(24)14-5-3-4-6-15(14)20-2)17(23)21-13-9-7-12(8-10-13)16(19)22/h3-11,20H,1-2H3,(H2,19,22)(H,21,23)/t11-/m0/s1
InChIKeyBMMLOSHNFHYGMC-NSHDSACASA-N
MW341.37 g/mol
LogP2.01
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (PubChem CID 7670970) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
PubChem CID7670970
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H19N3O4/c1-11(25-18(24)14-5-3-4-6-15(14)20-2)17(23)21-13-9-7-12(8-10-13)16(19)22/h3-11,20H,1-2H3,(H2,19,22)(H,21,23)/t11-/m0/s1
InChIKeyBMMLOSHNFHYGMC-NSHDSACASA-N
XLogP2.01
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609616
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765209
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857074
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916006
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493007
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596984
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468200
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (CID 7670970) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The InChIKey is BMMLOSHNFHYGMC-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11(25-18(24)14-5-3-4-6-15(14)20-2)17(23)21-13-9-7-12(8-10-13)16(19)22/h3-11,20H,1-2H3,(H2,19,22)(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate has a molecular weight of 341.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 7670970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).