[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate

C22H30N2O8S2 — CID 134483102

IUPAC[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
SMILESCC(C)(S)C(=O)N[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)OCCN1CCOCC1
InChIInChI=1S/C22H30N2O8S2/c1-22(2,33)20(27)23-17(19(26)30-13-10-24-8-11-29-12-9-24)14-34-21(28)32-15-31-18(25)16-6-4-3-5-7-16/h3-7,17,33H,8-15H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyMBAIJFCHAVVCJM-KRWDZBQOSA-N
MW514.62 g/mol
LogP1.74
Rot. Bonds11

About [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate

[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate (PubChem CID 134483102) has the molecular formula C22H30N2O8S2 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate.

Molecular Properties

Compound Name[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
PubChem CID134483102
Molecular FormulaC22H30N2O8S2
Molecular Weight514.62 g/mol
Exact Mass514.14
IUPAC Name[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
SMILESCC(C)(S)C(=O)N[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)OCCN1CCOCC1
InChIInChI=1S/C22H30N2O8S2/c1-22(2,33)20(27)23-17(19(26)30-13-10-24-8-11-29-12-9-24)14-34-21(28)32-15-31-18(25)16-6-4-3-5-7-16/h3-7,17,33H,8-15H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyMBAIJFCHAVVCJM-KRWDZBQOSA-N
XLogP1.74
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate 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

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-(3-morpholin-4-ylpropoxy)-1-oxobutan-2-yl]carbamoyloxymethyl benzoate
CID 142436657
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 134482987
(2R)-2-amino-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705065
2-morpholin-4-ylethyl (2R)-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoylamino)propanoate
CID 142436702
N-(2-morpholin-4-ylethoxy)benzamide
CID 110642751
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
2-morpholin-4-ylethyl 2-iodo-2-phenylacetate
CID 162508627
(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 157432691
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
2-morpholin-4-ylethyl 4-(trifluoromethoxy)benzoate
CID 166930213
ethyl 4-[[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 42701999
2-morpholin-4-ylethyl pyridine-3-carboxylate;hydrochloride
CID 50944397

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate?
The IUPAC name of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate (CID 134483102) is [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate.
What is the SMILES notation for [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate?
The canonical SMILES for [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate is CC(C)(S)C(=O)N[C@@H](CSC(=O)OCOC(=O)c1ccccc1)C(=O)OCCN1CCOCC1.
What is the InChIKey of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate?
The InChIKey is MBAIJFCHAVVCJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O8S2/c1-22(2,33)20(27)23-17(19(26)30-13-10-24-8-11-29-12-9-24)14-34-21(28)32-15-31-18(25)16-6-4-3-5-7-16/h3-7,17,33H,8-15H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate?
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate has a molecular weight of 514.62 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate is sourced from PubChem (CID 134483102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).