2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid

C22H31BrClNO11S — CID 135290350

IUPAC2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid
SMILESCOCCCOc1cc([C@H](CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O)OS(C)(=O)=O)c(Br)cc1Cl
InChIInChI=1S/C22H31BrClNO11S/c1-21(2,3)35-20(30)25-22(18(26)27,19(28)29)8-7-16(36-37(5,31)32)13-11-17(15(24)12-14(13)23)34-10-6-9-33-4/h11-12,16H,6-10H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/t16-/m0/s1
InChIKeyRLMLUPCVJZWPOM-INIZCTEOSA-N
MW632.91 g/mol
LogP3.75
Rot. Bonds14

About 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid

2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid (PubChem CID 135290350) has the molecular formula C22H31BrClNO11S and a molecular weight of 632.91 g/mol. Its IUPAC name is 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid.

Molecular Properties

Compound Name2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid
PubChem CID135290350
Molecular FormulaC22H31BrClNO11S
Molecular Weight632.91 g/mol
Exact Mass631.05
IUPAC Name2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid
SMILESCOCCCOc1cc([C@H](CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O)OS(C)(=O)=O)c(Br)cc1Cl
InChIInChI=1S/C22H31BrClNO11S/c1-21(2,3)35-20(30)25-22(18(26)27,19(28)29)8-7-16(36-37(5,31)32)13-11-17(15(24)12-14(13)23)34-10-6-9-33-4/h11-12,16H,6-10H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/t16-/m0/s1
InChIKeyRLMLUPCVJZWPOM-INIZCTEOSA-N
XLogP3.75
TPSA174.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.91
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?
The IUPAC name of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid (CID 135290350) is 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid.
What is the SMILES notation for 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?
The canonical SMILES for 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid is COCCCOc1cc([C@H](CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)O)OS(C)(=O)=O)c(Br)cc1Cl.
What is the InChIKey of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?
The InChIKey is RLMLUPCVJZWPOM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31BrClNO11S/c1-21(2,3)35-20(30)25-22(18(26)27,19(28)29)8-7-16(36-37(5,31)32)13-11-17(15(24)12-14(13)23)34-10-6-9-33-4/h11-12,16H,6-10H2,1-5H3,(H,25,30)(H,26,27)(H,28,29)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid?
2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid has a molecular weight of 632.91 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]-3-methylsulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioic acid is sourced from PubChem (CID 135290350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).