(2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide

C17H25NO4S — CID 57140505

IUPAC(2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide
SMILESCOc1ccc(CN(CSC(C)(C)C)C(=O)[C@H]2CO2)c(OC)c1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)23-11-18(16(19)15-10-22-15)9-12-6-7-13(20-4)8-14(12)21-5/h6-8,15H,9-11H2,1-5H3/t15-/m1/s1
InChIKeyPVLGODUXRWENHD-OAHLLOKOSA-N
MW339.46 g/mol
LogP2.92
Rot. Bonds7

About (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide

(2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide (PubChem CID 57140505) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide
PubChem CID57140505
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide
SMILESCOc1ccc(CN(CSC(C)(C)C)C(=O)[C@H]2CO2)c(OC)c1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)23-11-18(16(19)15-10-22-15)9-12-6-7-13(20-4)8-14(12)21-5/h6-8,15H,9-11H2,1-5H3/t15-/m1/s1
InChIKeyPVLGODUXRWENHD-OAHLLOKOSA-N
XLogP2.92
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
2-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 47230621
N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N,N-bis[(2,4-dimethoxyphenyl)methyl]cyclopropanesulfonamide
CID 175393000
(1S)-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
CID 95622434
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
2-tert-butylsulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 60645739
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate
CID 139625459

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide?
The IUPAC name of (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide (CID 57140505) is (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide.
What is the SMILES notation for (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide?
The canonical SMILES for (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide is COc1ccc(CN(CSC(C)(C)C)C(=O)[C@H]2CO2)c(OC)c1.
What is the InChIKey of (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide?
The InChIKey is PVLGODUXRWENHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)23-11-18(16(19)15-10-22-15)9-12-6-7-13(20-4)8-14(12)21-5/h6-8,15H,9-11H2,1-5H3/t15-/m1/s1.
What are the key properties of (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide?
(2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(tert-butylsulfanylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]oxirane-2-carboxamide is sourced from PubChem (CID 57140505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).