[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

C20H28N4O8S — CID 40942054

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C
InChIInChI=1S/C20H28N4O8S/c1-13(2)17(19(27)32-12-16(25)22-20(28)21-3)23-18(26)14-5-4-6-15(11-14)33(29,30)24-7-9-31-10-8-24/h4-6,11,13,17H,7-10,12H2,1-3H3,(H,23,26)(H2,21,22,25,28)/t17-/m0/s1
InChIKeyXYCRIZWILPNKFK-KRWDZBQOSA-N
MW484.53 g/mol
LogP-0.54
Rot. Bonds8

About [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 40942054) has the molecular formula C20H28N4O8S and a molecular weight of 484.53 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
PubChem CID40942054
Molecular FormulaC20H28N4O8S
Molecular Weight484.53 g/mol
Exact Mass484.16
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C
InChIInChI=1S/C20H28N4O8S/c1-13(2)17(19(27)32-12-16(25)22-20(28)21-3)23-18(26)14-5-4-6-15(11-14)33(29,30)24-7-9-31-10-8-24/h4-6,11,13,17H,7-10,12H2,1-3H3,(H,23,26)(H2,21,22,25,28)/t17-/m0/s1
InChIKeyXYCRIZWILPNKFK-KRWDZBQOSA-N
XLogP-0.54
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925709
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 4841696
(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 16577345
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925971
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 92787226
3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55934943
3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55926706
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
CID 4832026
N-[(2R)-5-methylhexan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7688948
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (CID 40942054) is [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is CNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is XYCRIZWILPNKFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O8S/c1-13(2)17(19(27)32-12-16(25)22-20(28)21-3)23-18(26)14-5-4-6-15(11-14)33(29,30)24-7-9-31-10-8-24/h4-6,11,13,17H,7-10,12H2,1-3H3,(H,23,26)(H2,21,22,25,28)/t17-/m0/s1.
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 484.53 g/mol, XLogP of -0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 40942054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).