[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C21H25N3O7S — CID 2999782

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C21H25N3O7S/c1-29-17-8-4-3-7-15(17)19(26)23-16(9-11-32-2)20(27)31-13-18(25)24-21(28)22-12-14-6-5-10-30-14/h3-8,10,16H,9,11-13H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyUSVGYYINJHUAAN-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.71
Rot. Bonds11

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2999782) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2999782
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1
InChIInChI=1S/C21H25N3O7S/c1-29-17-8-4-3-7-15(17)19(26)23-16(9-11-32-2)20(27)31-13-18(25)24-21(28)22-12-14-6-5-10-30-14/h3-8,10,16H,9,11-13H2,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyUSVGYYINJHUAAN-UHFFFAOYSA-N
XLogP1.71
TPSA135.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2433535
[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl] 2H-chromene-3-carboxylate
CID 3230502
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767823
Propionic acid, 3-[(furan-2-carbonyl)amino]-3-(4-methoxyphenyl)-, ethyl ester
CID 3995045
N-(1,1-dioxidotetrahydrothien-3-yl)-N-(2-furylmethyl)-2-methoxybenzamide
CID 664384
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)-2-propoxybenzamide
CID 665645
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-ethoxy-N-(furan-2-ylmethyl)benzamide
CID 665764
[2-(dimethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2399608
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2997971
N-[1-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2998976
[2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2999401
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
CID 2999938

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 2999782) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccccc1C(=O)NC(CCSC)C(=O)OCC(=O)NC(=O)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is USVGYYINJHUAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-29-17-8-4-3-7-15(17)19(26)23-16(9-11-32-2)20(27)31-13-18(25)24-21(28)22-12-14-6-5-10-30-14/h3-8,10,16H,9,11-13H2,1-2H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 463.51 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2999782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).