6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid

C30H46N2O5S — CID 101015981

IUPAC6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCN(CCCC)S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C30H46N2O5S/c1-3-5-7-8-9-10-11-19-29(33)31-28(30(34)35)18-14-15-23-32(22-6-4-2)38(36,37)27-21-20-25-16-12-13-17-26(25)24-27/h12-13,16-17,20-21,24,28H,3-11,14-15,18-19,22-23H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyJZSIUTICPDAVPA-UHFFFAOYSA-N
MW546.77 g/mol
LogP6.51
Rot. Bonds20

About 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid

6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid (PubChem CID 101015981) has the molecular formula C30H46N2O5S and a molecular weight of 546.77 g/mol. Its IUPAC name is 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
PubChem CID101015981
Molecular FormulaC30H46N2O5S
Molecular Weight546.77 g/mol
Exact Mass546.31
IUPAC Name6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCCN(CCCC)S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C30H46N2O5S/c1-3-5-7-8-9-10-11-19-29(33)31-28(30(34)35)18-14-15-23-32(22-6-4-2)38(36,37)27-21-20-25-16-12-13-17-26(25)24-27/h12-13,16-17,20-21,24,28H,3-11,14-15,18-19,22-23H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyJZSIUTICPDAVPA-UHFFFAOYSA-N
XLogP6.51
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(decanoylamino)-6-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]hexanoic acid
CID 101015975
2-[hexyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxyacetamide
CID 143926016
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
3-[2-[2-carboxyethyl(naphthalen-2-ylsulfonyl)amino]ethyl-naphthalen-2-ylsulfonylamino]propanoic acid
CID 151966350
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-[ethyl(naphthalen-2-ylsulfonyl)amino]-N-[(2S)-pentan-2-yl]acetamide
CID 92518793
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
6-[benzyl-(4-phenylbenzoyl)amino]-2-(decanoylamino)hexanoic acid
CID 101014992
6-[butylsulfonyl(prop-2-enyl)amino]-2-(decanoylamino)hexanoic acid
CID 101015983
CID 160842704
CID 160842704
(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid
CID 175032297
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586

Frequently Asked Questions

What is the IUPAC name of 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid?
The IUPAC name of 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid (CID 101015981) is 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid.
What is the SMILES notation for 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid?
The canonical SMILES for 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid is CCCCCCCCCC(=O)NC(CCCCN(CCCC)S(=O)(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid?
The InChIKey is JZSIUTICPDAVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O5S/c1-3-5-7-8-9-10-11-19-29(33)31-28(30(34)35)18-14-15-23-32(22-6-4-2)38(36,37)27-21-20-25-16-12-13-17-26(25)24-27/h12-13,16-17,20-21,24,28H,3-11,14-15,18-19,22-23H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid?
6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid has a molecular weight of 546.77 g/mol, XLogP of 6.51, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(naphthalen-2-ylsulfonyl)amino]-2-(decanoylamino)hexanoic acid is sourced from PubChem (CID 101015981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).