methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H28N2O4S — CID 165340710

IUPACmethyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccc(N(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4S/c1-18(2,3)24-17(22)19-15(16(21)23-6)12-25-11-13-7-9-14(10-8-13)20(4)5/h7-10,15H,11-12H2,1-6H3,(H,19,22)/t15-/m0/s1
InChIKeyGYNXJKYLLDJGLM-HNNXBMFYSA-N
MW368.50 g/mol
LogP3.05
Rot. Bonds7

About methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 165340710) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID165340710
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Namemethyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccc(N(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4S/c1-18(2,3)24-17(22)19-15(16(21)23-6)12-25-11-13-7-9-14(10-8-13)20(4)5/h7-10,15H,11-12H2,1-6H3,(H,19,22)/t15-/m0/s1
InChIKeyGYNXJKYLLDJGLM-HNNXBMFYSA-N
XLogP3.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
methyl 3-benzylsulfanyl-2-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]carbamoylamino]propanoate
CID 71275636
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122626265
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-iodoprop-2-ynyl (2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22848092
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
methyl 3-benzylsulfanyl-2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]carbamoylamino]propanoate
CID 71270643
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 165340710) is methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSCc1ccc(N(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GYNXJKYLLDJGLM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-18(2,3)24-17(22)19-15(16(21)23-6)12-25-11-13-7-9-14(10-8-13)20(4)5/h7-10,15H,11-12H2,1-6H3,(H,19,22)/t15-/m0/s1.
What are the key properties of methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 368.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 165340710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).