(2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid

C19H23NO7S — CID 25138202

IUPAC(2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid
SMILESCCCCOc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)c2ccccc12
InChIInChI=1S/C19H23NO7S/c1-2-3-12-27-16-9-10-17(14-7-5-4-6-13(14)16)28(25,26)20-15(19(23)24)8-11-18(21)22/h4-7,9-10,15,20H,2-3,8,11-12H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyVPULGGKDIAMBMW-OAHLLOKOSA-N
MW409.46 g/mol
LogP2.62
Rot. Bonds11

About (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid

(2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid (PubChem CID 25138202) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid
PubChem CID25138202
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name(2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid
SMILESCCCCOc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)c2ccccc12
InChIInChI=1S/C19H23NO7S/c1-2-3-12-27-16-9-10-17(14-7-5-4-6-13(14)16)28(25,26)20-15(19(23)24)8-11-18(21)22/h4-7,9-10,15,20H,2-3,8,11-12H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyVPULGGKDIAMBMW-OAHLLOKOSA-N
XLogP2.62
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid (CID 25138202) is (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid is CCCCOc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)c2ccccc12.
What is the InChIKey of (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The InChIKey is VPULGGKDIAMBMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-2-3-12-27-16-9-10-17(14-7-5-4-6-13(14)16)28(25,26)20-15(19(23)24)8-11-18(21)22/h4-7,9-10,15,20H,2-3,8,11-12H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
(2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid has a molecular weight of 409.46 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 25138202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).