(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane

C35H52N4O9S2 — CID 159747131

About (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane

(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane (PubChem CID 159747131) has the molecular formula C35H52N4O9S2 and a molecular weight of 736.95 g/mol. Its IUPAC name is (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane.

Molecular Properties

• Compound Name: (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane
• PubChem CID: 159747131
• Molecular Formula: C35H52N4O9S2
• Molecular Weight: 736.95 g/mol
• Exact Mass: 736.32
• IUPAC Name: (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane
• SMILES: Cc1cc(C(N)=O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)O.S.S.[C-]#[N+]c1cc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c(C)c1
• InChI: InChI=1S/C18H24N2O4.C17H24N2O5.2H2S/c1-11-8-13(19-6)9-12(2)14(11)10-15(16(21)23-7)20-17(22)24-18(3,4)5;1-9-6-11(14(18)20)7-10(2)12(9)8-13(15(21)22)19-16(23)24-17(3,4)5;;/h8-9,15H,10H2,1-5,7H3,(H,20,22);6-7,13H,8H2,1-5H3,(H2,18,20)(H,19,23)(H,21,22);2*1H2/t15-;13-;;/m00../s1
• InChIKey: NDEHZCFWEJSKCG-JYJSYPDBSA-N
• XLogP: 5.61
• TPSA: 187.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.95
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane?

The IUPAC name of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane (CID 159747131) is (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane.

What is the SMILES notation for (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane?

The canonical SMILES for (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane is Cc1cc(C(N)=O)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)O.S.S.[C-]#[N+]c1cc(C)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c(C)c1.

What is the InChIKey of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane?

The InChIKey is NDEHZCFWEJSKCG-JYJSYPDBSA-N. The full InChI is InChI=1S/C18H24N2O4.C17H24N2O5.2H2S/c1-11-8-13(19-6)9-12(2)14(11)10-15(16(21)23-7)20-17(22)24-18(3,4)5;1-9-6-11(14(18)20)7-10(2)12(9)8-13(15(21)22)19-16(23)24-17(3,4)5;;/h8-9,15H,10H2,1-5,7H3,(H,20,22);6-7,13H,8H2,1-5H3,(H2,18,20)(H,19,23)(H,21,22);2*1H2/t15-;13-;;/m00../s1.

What are the key properties of (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane?

(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane has a molecular weight of 736.95 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane is sourced from PubChem (CID 159747131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).