(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid

C19H32N2O5S — CID 89472685

IUPAC(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1
InChIInChI=1S/C19H32N2O5S/c1-3-5-6-7-8-9-14-26-18-12-10-17(11-13-18)21-27(24,25)20-16(4-2)15-19(22)23/h10-13,16,20-21H,3-9,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyLZVMRZNVCJRSOH-INIZCTEOSA-N
MW400.54 g/mol
LogP3.93
Rot. Bonds15

About (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid

(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid (PubChem CID 89472685) has the molecular formula C19H32N2O5S and a molecular weight of 400.54 g/mol. Its IUPAC name is (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid
PubChem CID89472685
Molecular FormulaC19H32N2O5S
Molecular Weight400.54 g/mol
Exact Mass400.20
IUPAC Name(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCCCCOc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1
InChIInChI=1S/C19H32N2O5S/c1-3-5-6-7-8-9-14-26-18-12-10-17(11-13-18)21-27(24,25)20-16(4-2)15-19(22)23/h10-13,16,20-21H,3-9,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1
InChIKeyLZVMRZNVCJRSOH-INIZCTEOSA-N
XLogP3.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
[(2S)-3-carboxy-2-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]propyl]-trimethylazanium
CID 91508621
[(2R)-3-carboxy-2-[(4-pentylphenyl)sulfamoylamino]propyl]iodanuidyl-trimethylazanium
CID 145473442
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
2-(4-pentoxyanilino)acetic acid
CID 15310380
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
[3-carboxy-2-[[4-(octoxycarbonylamino)phenyl]sulfonylamino]propyl]-trimethylazanium
CID 69173184
N-[4-(butan-2-ylsulfamoyl)phenyl]-4-hexoxybenzamide
CID 17160198
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid?
The IUPAC name of (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid (CID 89472685) is (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid?
The canonical SMILES for (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid is CCCCCCCCOc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid?
The InChIKey is LZVMRZNVCJRSOH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32N2O5S/c1-3-5-6-7-8-9-14-26-18-12-10-17(11-13-18)21-27(24,25)20-16(4-2)15-19(22)23/h10-13,16,20-21H,3-9,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid?
(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid has a molecular weight of 400.54 g/mol, XLogP of 3.93, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid is sourced from PubChem (CID 89472685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).