[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

C21H29N3O7S — CID 55925709

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESC=CCNC(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C
InChIInChI=1S/C21H29N3O7S/c1-4-8-22-18(25)14-31-21(27)19(15(2)3)23-20(26)16-6-5-7-17(13-16)32(28,29)24-9-11-30-12-10-24/h4-7,13,15,19H,1,8-12,14H2,2-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyLIGSEEXMRBXXCP-IBGZPJMESA-N
MW467.54 g/mol
LogP0.31
Rot. Bonds10

About [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 55925709) has the molecular formula C21H29N3O7S and a molecular weight of 467.54 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
PubChem CID55925709
Molecular FormulaC21H29N3O7S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESC=CCNC(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C
InChIInChI=1S/C21H29N3O7S/c1-4-8-22-18(25)14-31-21(27)19(15(2)3)23-20(26)16-6-5-7-17(13-16)32(28,29)24-9-11-30-12-10-24/h4-7,13,15,19H,1,8-12,14H2,2-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyLIGSEEXMRBXXCP-IBGZPJMESA-N
XLogP0.31
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 40942054
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925971
3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 2711286
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 4841696
3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55926706
[(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
(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 16577345
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
CID 4832026
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35018899
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-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (CID 55925709) is [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is C=CCNC(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is LIGSEEXMRBXXCP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O7S/c1-4-8-22-18(25)14-31-21(27)19(15(2)3)23-20(26)16-6-5-7-17(13-16)32(28,29)24-9-11-30-12-10-24/h4-7,13,15,19H,1,8-12,14H2,2-3H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 467.54 g/mol, XLogP of 0.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 55925709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).