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

C20H27N3O6S — CID 55934943

IUPAC3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCCCC#N
InChIInChI=1S/C20H27N3O6S/c1-15(2)18(20(25)29-11-4-3-8-21)22-19(24)16-6-5-7-17(14-16)30(26,27)23-9-12-28-13-10-23/h5-7,14-15,18H,3-4,9-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyNNUWGKLPBFLBGC-SFHVURJKSA-N
MW437.52 g/mol
LogP1.31
Rot. Bonds9

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

3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 55934943) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
PubChem CID55934943
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCCCC#N
InChIInChI=1S/C20H27N3O6S/c1-15(2)18(20(25)29-11-4-3-8-21)22-19(24)16-6-5-7-17(14-16)30(26,27)23-9-12-28-13-10-23/h5-7,14-15,18H,3-4,9-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyNNUWGKLPBFLBGC-SFHVURJKSA-N
XLogP1.31
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 92787226
3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55926706
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 40942054
(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
[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925709
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2093007
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
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 4841696
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

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (CID 55934943) is 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is NNUWGKLPBFLBGC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-15(2)18(20(25)29-11-4-3-8-21)22-19(24)16-6-5-7-17(14-16)30(26,27)23-9-12-28-13-10-23/h5-7,14-15,18H,3-4,9-13H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 437.52 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 55934943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).