(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid

C22H40N4O7S — CID 121313413

About (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid

(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid (PubChem CID 121313413) has the molecular formula C22H40N4O7S and a molecular weight of 504.65 g/mol. Its IUPAC name is (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid.

Molecular Properties

• Compound Name: (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
• PubChem CID: 121313413
• Molecular Formula: C22H40N4O7S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.26
• IUPAC Name: (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
• SMILES: CC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)S)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H40N4O7S/c1-20(2,3)31-17(28)24-14(15(27)34)12-10-11-13-23-16(25-18(29)32-21(4,5)6)26-19(30)33-22(7,8)9/h14H,10-13H2,1-9H3,(H,24,28)(H,27,34)(H2,23,25,26,29,30)/t14-/m0/s1
• InChIKey: IYDKIXQRTFONDC-AWEZNQCLSA-N
• XLogP: 3.91
• TPSA: 144.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	3.91
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?

The IUPAC name of (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid (CID 121313413) is (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid.

What is the SMILES notation for (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?

The canonical SMILES for (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid is CC(C)(C)OC(=O)NC(=NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)S)NC(=O)OC(C)(C)C.

What is the InChIKey of (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?

The InChIKey is IYDKIXQRTFONDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H40N4O7S/c1-20(2,3)31-17(28)24-14(15(27)34)12-10-11-13-23-16(25-18(29)32-21(4,5)6)26-19(30)33-22(7,8)9/h14H,10-13H2,1-9H3,(H,24,28)(H,27,34)(H2,23,25,26,29,30)/t14-/m0/s1.

What are the key properties of (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?

(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid has a molecular weight of 504.65 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid is sourced from PubChem (CID 121313413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).