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

C24H30N2O7S — CID 16577345

IUPAC(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCOc1ccc(COC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1
InChIInChI=1S/C24H30N2O7S/c1-17(2)22(24(28)33-16-18-7-9-20(31-3)10-8-18)25-23(27)19-5-4-6-21(15-19)34(29,30)26-11-13-32-14-12-26/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,25,27)/t22-/m0/s1
InChIKeyNGVCQEHGMLJPBB-QFIPXVFZSA-N
MW490.58 g/mol
LogP2.21
Rot. Bonds9

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

(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 16577345) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
PubChem CID16577345
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCOc1ccc(COC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1
InChIInChI=1S/C24H30N2O7S/c1-17(2)22(24(28)33-16-18-7-9-20(31-3)10-8-18)25-23(27)19-5-4-6-21(15-19)34(29,30)26-11-13-32-14-12-26/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,25,27)/t22-/m0/s1
InChIKeyNGVCQEHGMLJPBB-QFIPXVFZSA-N
XLogP2.21
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 40942054
N'-[2-(4-methoxyphenyl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 43002307
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
[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925709
N-[3-(4-methoxyphenyl)propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 52713270
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925971
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
N'-[2-(4-methoxyphenoxy)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 26654349
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 92787226
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 4690629
2-(4-methoxyphenyl)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2662298

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (CID 16577345) is (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is COc1ccc(COC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is NGVCQEHGMLJPBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-17(2)22(24(28)33-16-18-7-9-20(31-3)10-8-18)25-23(27)19-5-4-6-21(15-19)34(29,30)26-11-13-32-14-12-26/h4-10,15,17,22H,11-14,16H2,1-3H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 490.58 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 16577345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).