methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

About methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18060112) has the molecular formula C27H43N3O7S and a molecular weight of 553.72 g/mol. Its IUPAC name is methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name	methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
PubChem CID	18060112
Molecular Formula	C27H43N3O7S
Molecular Weight	553.72 g/mol
Exact Mass	553.28
IUPAC Name	methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
SMILES	COC(=O)CNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C
InChI	InChI=1S/C27H43N3O7S/c1-16(2)9-10-18(4)30(25(34)20(15-38)29-26(35)37-27(5,6)7)23(24(33)28-14-22(32)36-8)19-11-12-21(31)17(3)13-19/h11-13,16,18,20,23,31,38H,9-10,14-15H2,1-8H3,(H,28,33)(H,29,35)
InChIKey	AICDKKKTSBVIDM-UHFFFAOYSA-N
XLogP	3.51
TPSA	134.27 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (CID 18060112) is methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

What is the InChIKey of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

The InChIKey is AICDKKKTSBVIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O7S/c1-16(2)9-10-18(4)30(25(34)20(15-38)29-26(35)37-27(5,6)7)23(24(33)28-14-22(32)36-8)19-11-12-21(31)17(3)13-19/h11-13,16,18,20,23,31,38H,9-10,14-15H2,1-8H3,(H,28,33)(H,29,35).

What are the key properties of methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 553.72 g/mol, XLogP of 3.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18060112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).