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

C16H26N2O4S — CID 89472683

IUPAC(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1
InChIInChI=1S/C16H26N2O4S/c1-3-5-6-7-13-8-10-15(11-9-13)18-23(21,22)17-14(4-2)12-16(19)20/h8-11,14,17-18H,3-7,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyBECQJKPITRXLLO-AWEZNQCLSA-N
MW342.46 g/mol
LogP2.92
Rot. Bonds11

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

(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid (PubChem CID 89472683) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
PubChem CID89472683
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1
InChIInChI=1S/C16H26N2O4S/c1-3-5-6-7-13-8-10-15(11-9-13)18-23(21,22)17-14(4-2)12-16(19)20/h8-11,14,17-18H,3-7,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyBECQJKPITRXLLO-AWEZNQCLSA-N
XLogP2.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.92
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-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
(3S)-3-[(4-octoxyphenyl)sulfamoylamino]pentanoic acid
CID 89472685
3-(4-butylanilino)pentanoic acid
CID 70616353
3-[[4-[2-(4-pentylphenyl)ethyl]phenyl]sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68742784
(3R)-3-[(4-nonylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 59294398
(3R)-4-iodo-3-[[methyl-(4-octylphenyl)sulfamoyl]amino]butanoic acid
CID 145473522
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
[(2R)-3-carboxy-2-[methyl-[(4-octylphenyl)sulfamoyl]amino]propyl]-trimethylazanium
CID 68743637
3-chloro-N-(4-pentylphenyl)propane-1-sulfonamide
CID 61250073

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid?
The IUPAC name of (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid (CID 89472683) is (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid?
The canonical SMILES for (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid is CCCCCc1ccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid?
The InChIKey is BECQJKPITRXLLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-3-5-6-7-13-8-10-15(11-9-13)18-23(21,22)17-14(4-2)12-16(19)20/h8-11,14,17-18H,3-7,12H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid?
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid has a molecular weight of 342.46 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid is sourced from PubChem (CID 89472683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).