3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid

C33H42N2O4S — CID 18997157

IUPAC3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid
SMILESCCC(C)C(NC(S)(CCC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H42N2O4S/c1-6-24(2)28(29(36)37)34-33(40,35-30(38)39-31(3,4)5)23-22-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28,34,40H,6,22-23H2,1-5H3,(H,35,38)(H,36,37)
InChIKeyMYRUQHDGSSMCFO-UHFFFAOYSA-N
MW562.78 g/mol
LogP7.00
Rot. Bonds12

About 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid

3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid (PubChem CID 18997157) has the molecular formula C33H42N2O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid
PubChem CID18997157
Molecular FormulaC33H42N2O4S
Molecular Weight562.78 g/mol
Exact Mass562.29
IUPAC Name3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid
SMILESCCC(C)C(NC(S)(CCC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H42N2O4S/c1-6-24(2)28(29(36)37)34-33(40,35-30(38)39-31(3,4)5)23-22-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28,34,40H,6,22-23H2,1-5H3,(H,35,38)(H,36,37)
InChIKeyMYRUQHDGSSMCFO-UHFFFAOYSA-N
XLogP7.00
TPSA87.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid (CID 18997157) is 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid is CCC(C)C(NC(S)(CCC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid?
The InChIKey is MYRUQHDGSSMCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4S/c1-6-24(2)28(29(36)37)34-33(40,35-30(38)39-31(3,4)5)23-22-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28,34,40H,6,22-23H2,1-5H3,(H,35,38)(H,36,37).
What are the key properties of 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid?
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid has a molecular weight of 562.78 g/mol, XLogP of 7.00, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid is sourced from PubChem (CID 18997157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).