[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C20H23N3O6 — CID 8576003

IUPAC[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1
InChIInChI=1S/C20H23N3O6/c1-12(2)17(23-19(26)15-8-5-9-28-15)20(27)29-11-16(24)22-14-7-4-6-13(10-14)18(25)21-3/h4-10,12,17H,11H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)/t17-/m0/s1
InChIKeyCBTNNAGPBDJORS-KRWDZBQOSA-N
MW401.42 g/mol
LogP1.58
Rot. Bonds8

About [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 8576003) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID8576003
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1
InChIInChI=1S/C20H23N3O6/c1-12(2)17(23-19(26)15-8-5-9-28-15)20(27)29-11-16(24)22-14-7-4-6-13(10-14)18(25)21-3/h4-10,12,17H,11H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)/t17-/m0/s1
InChIKeyCBTNNAGPBDJORS-KRWDZBQOSA-N
XLogP1.58
TPSA126.74 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 ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575628
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575597
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55366879
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575621
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566168
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
N-[3-[3-(methylcarbamoyl)anilino]-3-oxopropyl]furan-2-carboxamide
CID 17406094
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565992

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 8576003) is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CNC(=O)c1cccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)c1.
What is the InChIKey of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is CBTNNAGPBDJORS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(2)17(23-19(26)15-8-5-9-28-15)20(27)29-11-16(24)22-14-7-4-6-13(10-14)18(25)21-3/h4-10,12,17H,11H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)/t17-/m0/s1.
What are the key properties of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 401.42 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 8576003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).