(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid

C19H28N2O4S — CID 89472649

IUPAC(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCCC#Cc1cccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)c1
InChIInChI=1S/C19H28N2O4S/c1-3-5-6-7-8-9-11-16-12-10-13-18(14-16)21-26(24,25)20-17(4-2)15-19(22)23/h10,12-14,17,20-21H,3-8,15H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyHGMYGRUWWOIGGO-KRWDZBQOSA-N
MW380.51 g/mol
LogP3.51
Rot. Bonds11

About (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid

(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid (PubChem CID 89472649) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid
PubChem CID89472649
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid
SMILESCCCCCCC#Cc1cccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)c1
InChIInChI=1S/C19H28N2O4S/c1-3-5-6-7-8-9-11-16-12-10-13-18(14-16)21-26(24,25)20-17(4-2)15-19(22)23/h10,12-14,17,20-21H,3-8,15H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyHGMYGRUWWOIGGO-KRWDZBQOSA-N
XLogP3.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68743138
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
3-[(3-tridec-1-ynylphenyl)methyl]pentanedioic acid
CID 70447170
4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide
CID 3825437
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
N-hydroxy-2-(3-oct-1-ynylphenyl)-2-phenylacetamide
CID 135320296
N-[1,3-dihydroxy-1-(3-undec-1-ynylphenyl)propan-2-yl]acetamide
CID 18373000
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid?
The IUPAC name of (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid (CID 89472649) is (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid.
What is the SMILES notation for (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid?
The canonical SMILES for (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid is CCCCCCC#Cc1cccc(NS(=O)(=O)N[C@@H](CC)CC(=O)O)c1.
What is the InChIKey of (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid?
The InChIKey is HGMYGRUWWOIGGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-3-5-6-7-8-9-11-16-12-10-13-18(14-16)21-26(24,25)20-17(4-2)15-19(22)23/h10,12-14,17,20-21H,3-8,15H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid?
(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid has a molecular weight of 380.51 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid is sourced from PubChem (CID 89472649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).