methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate

C27H39N3O6S — CID 18029752

About methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18029752) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
• PubChem CID: 18029752
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
• SMILES: C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C27H39N3O6S/c1-10-18-13-11-12-14-19(18)22(23(32)28-17-21(31)35-8)30(26(2,3)4)24(33)20(15-16-37-9)29-25(34)36-27(5,6)7/h1,11-14,20,22H,15-17H2,2-9H3,(H,28,32)(H,29,34)
• InChIKey: RNWUXRIMCKBQKL-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate (CID 18029752) is methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

The InChIKey is RNWUXRIMCKBQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-10-18-13-11-12-14-19(18)22(23(32)28-17-21(31)35-8)30(26(2,3)4)24(33)20(15-16-37-9)29-25(34)36-27(5,6)7/h1,11-14,20,22H,15-17H2,2-9H3,(H,28,32)(H,29,34).

What are the key properties of methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 533.69 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18029752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).