(2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid

C19H23NO7S — CID 25138201

IUPAC(2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid
SMILESCCCCOc1cccc2c(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cccc12
InChIInChI=1S/C19H23NO7S/c1-2-3-12-27-16-8-4-7-14-13(16)6-5-9-17(14)28(25,26)20-15(19(23)24)10-11-18(21)22/h4-9,15,20H,2-3,10-12H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyDVUVISAWFDCTQW-OAHLLOKOSA-N
MW409.46 g/mol
LogP2.62
Rot. Bonds11

About (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid

(2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid (PubChem CID 25138201) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid
PubChem CID25138201
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Name(2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid
SMILESCCCCOc1cccc2c(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cccc12
InChIInChI=1S/C19H23NO7S/c1-2-3-12-27-16-8-4-7-14-13(16)6-5-9-17(14)28(25,26)20-15(19(23)24)10-11-18(21)22/h4-9,15,20H,2-3,10-12H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1
InChIKeyDVUVISAWFDCTQW-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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Related Compounds

N-((6-((4-Cyano-2-fluorobenzyl)oxy)naphthalen-2-YL)sulfonyl)-D-glutamic acid
CID 25058128
N-[(6-butoxynaphthalen-2-yl)sulfonyl]-D-glutamic acid
CID 16122580
5-[(4-Methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid
CID 134158374
N-((6-(Pentyloxy)naphthalen-2-YL)sulfonyl)-D-glutamic acid
CID 24755470
N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid
CID 16122581
N-((6-((4-Cyanobenzyl)oxy)naphthalen-2-YL)sulfonyl)-D-glutamic acid
CID 24755471
(2R)-2-[[2-(2,3-dimethylphenoxy)phenyl]sulfonylamino]-3-oxopropanoic acid
CID 44326801
N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
CID 25058129
naphthalene-N-sulfonyl-D-glu derivative, 17a
CID 25138184
naphthalene-N-sulfonyl-D-glu derivative, 17b
CID 25138185
naphthalene-N-sulfonyl-D-glu derivative, 17e
CID 25138186
naphthalene-N-sulfonyl-D-glu derivative, 17f
CID 25138187

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid (CID 25138201) is (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid is CCCCOc1cccc2c(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cccc12.
What is the InChIKey of (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
The InChIKey is DVUVISAWFDCTQW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-2-3-12-27-16-8-4-7-14-13(16)6-5-9-17(14)28(25,26)20-15(19(23)24)10-11-18(21)22/h4-9,15,20H,2-3,10-12H2,1H3,(H,21,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid?
(2R)-2-[(5-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-[(5-butoxynaphthalen-1-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 25138201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).