(4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C18H27NO7S — CID 87100139

IUPAC(4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H](CC(C)C(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO7S/c1-12-6-8-15(9-7-12)27(23,24)25-11-14(10-13(2)16(20)21)19-17(22)26-18(3,4)5/h6-9,13-14H,10-11H2,1-5H3,(H,19,22)(H,20,21)/t13?,14-/m0/s1
InChIKeyUCHWSAVSUNTXPL-KZUDCZAMSA-N
MW401.48 g/mol
LogP2.70
Rot. Bonds8

About (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 87100139) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID87100139
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Name(4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H](CC(C)C(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27NO7S/c1-12-6-8-15(9-7-12)27(23,24)25-11-14(10-13(2)16(20)21)19-17(22)26-18(3,4)5/h6-9,13-14H,10-11H2,1-5H3,(H,19,22)(H,20,21)/t13?,14-/m0/s1
InChIKeyUCHWSAVSUNTXPL-KZUDCZAMSA-N
XLogP2.70
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 87100139) is (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is Cc1ccc(S(=O)(=O)OC[C@H](CC(C)C(=O)O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is UCHWSAVSUNTXPL-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-12-6-8-15(9-7-12)27(23,24)25-11-14(10-13(2)16(20)21)19-17(22)26-18(3,4)5/h6-9,13-14H,10-11H2,1-5H3,(H,19,22)(H,20,21)/t13?,14-/m0/s1.
What are the key properties of (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 401.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 87100139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).