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

C20H34N2O4S — CID 89472672

IUPAC(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCCCCCc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1
InChIInChI=1S/C20H34N2O4S/c1-3-5-6-7-8-9-10-11-17-12-14-19(15-13-17)22-27(25,26)21-18(4-2)16-20(23)24/h12-15,18,21-22H,3-11,16H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyJCWLTTMZMVWSPE-SFHVURJKSA-N
MW398.57 g/mol
LogP4.48
Rot. Bonds15

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

(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid (PubChem CID 89472672) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
PubChem CID89472672
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCCCCCc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1
InChIInChI=1S/C20H34N2O4S/c1-3-5-6-7-8-9-10-11-17-12-14-19(15-13-17)22-27(25,26)21-18(4-2)16-20(23)24/h12-15,18,21-22H,3-11,16H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyJCWLTTMZMVWSPE-SFHVURJKSA-N
XLogP4.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
[(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
(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid
CID 89472685
(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 59294398
3-(4-butylanilino)pentanoic acid
CID 70616353
3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid
CID 145473522
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
CID 10125882

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid?
The IUPAC name of (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid (CID 89472672) is (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid?
The canonical SMILES for (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid is CCCCCCCCCc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid?
The InChIKey is JCWLTTMZMVWSPE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-3-5-6-7-8-9-10-11-17-12-14-19(15-13-17)22-27(25,26)21-18(4-2)16-20(23)24/h12-15,18,21-22H,3-11,16H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid?
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid has a molecular weight of 398.57 g/mol, XLogP of 4.48, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid is sourced from PubChem (CID 89472672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).