methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

C26H34N4O5S — CID 15536820

IUPACmethyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H34N4O5S/c1-26(2,3)35-25(33)30(22(15-16-36-7)24(32)34-6)23(31)18-9-8-10-20(17-18)28-27-19-11-13-21(14-12-19)29(4)5/h8-14,17,22H,15-16H2,1-7H3/b28-27+/t22-/m0/s1
InChIKeyFJHUKFNFSUMSFO-XJPNONJMSA-N
MW514.65 g/mol
LogP5.84
Rot. Bonds9

About methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 15536820) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID15536820
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Namemethyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H34N4O5S/c1-26(2,3)35-25(33)30(22(15-16-36-7)24(32)34-6)23(31)18-9-8-10-20(17-18)28-27-19-11-13-21(14-12-19)29(4)5/h8-14,17,22H,15-16H2,1-7H3/b28-27+/t22-/m0/s1
InChIKeyFJHUKFNFSUMSFO-XJPNONJMSA-N
XLogP5.84
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate (CID 15536820) is methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N(C(=O)OC(C)(C)C)C(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is FJHUKFNFSUMSFO-XJPNONJMSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-26(2,3)35-25(33)30(22(15-16-36-7)24(32)34-6)23(31)18-9-8-10-20(17-18)28-27-19-11-13-21(14-12-19)29(4)5/h8-14,17,22H,15-16H2,1-7H3/b28-27+/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 514.65 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 15536820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).