(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid

C13H20N4O4S2 — CID 10594692

IUPAC(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H20N4O4S2/c14-8-2-1-3-11(12(18)19)17-13(22)16-9-4-6-10(7-5-9)23(15,20)21/h4-7,11H,1-3,8,14H2,(H,18,19)(H2,15,20,21)(H2,16,17,22)/t11-/m0/s1
InChIKeyBWAPUKBOGBNVIL-NSHDSACASA-N
MW360.46 g/mol
LogP0.20
Rot. Bonds8

About (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid

(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid (PubChem CID 10594692) has the molecular formula C13H20N4O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
PubChem CID10594692
Molecular FormulaC13H20N4O4S2
Molecular Weight360.46 g/mol
Exact Mass360.09
IUPAC Name(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
SMILESNCCCC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H20N4O4S2/c14-8-2-1-3-11(12(18)19)17-13(22)16-9-4-6-10(7-5-9)23(15,20)21/h4-7,11H,1-3,8,14H2,(H,18,19)(H2,15,20,21)(H2,16,17,22)/t11-/m0/s1
InChIKeyBWAPUKBOGBNVIL-NSHDSACASA-N
XLogP0.20
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoic acid
CID 4073057
(2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 89061903
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
CID 10495711
2-[(4-methoxyphenyl)carbamothioylamino]octanedioic acid
CID 140523075
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-sulfamoylphenyl)carbamothioylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 10625697
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(4-sulfophenyl)carbamothioylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoic acid
CID 101368838
N-[(1S)-2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]propanamide
CID 2145598
(2R)-6-amino-2-[[(3R)-3-carboxy-3-[3-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoylamino]propanoyl]amino]hexanoic acid
CID 155490101

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid (CID 10594692) is (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid is NCCCC[C@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?
The InChIKey is BWAPUKBOGBNVIL-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O4S2/c14-8-2-1-3-11(12(18)19)17-13(22)16-9-4-6-10(7-5-9)23(15,20)21/h4-7,11H,1-3,8,14H2,(H,18,19)(H2,15,20,21)(H2,16,17,22)/t11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?
(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid has a molecular weight of 360.46 g/mol, XLogP of 0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid is sourced from PubChem (CID 10594692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).