[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C19H21ClN2O6 — CID 8575597

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1Cl
InChIInChI=1S/C19H21ClN2O6/c1-11(2)17(22-18(24)15-5-4-8-27-15)19(25)28-10-16(23)21-12-6-7-14(26-3)13(20)9-12/h4-9,11,17H,10H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyRHSZSLULXUGAEE-KRWDZBQOSA-N
MW408.84 g/mol
LogP2.88
Rot. Bonds8

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 8575597) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID8575597
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1Cl
InChIInChI=1S/C19H21ClN2O6/c1-11(2)17(22-18(24)15-5-4-8-27-15)19(25)28-10-16(23)21-12-6-7-14(26-3)13(20)9-12/h4-9,11,17H,10H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1
InChIKeyRHSZSLULXUGAEE-KRWDZBQOSA-N
XLogP2.88
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575614
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306477
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715177
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575621
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565992
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8576003
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575628
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55366879
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566168
N-[2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9269646
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 8575597) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is COc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is RHSZSLULXUGAEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-11(2)17(22-18(24)15-5-4-8-27-15)19(25)28-10-16(23)21-12-6-7-14(26-3)13(20)9-12/h4-9,11,17H,10H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 408.84 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 8575597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).