4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate

C21H28N4O5S — CID 143593142

IUPAC4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate
SMILESNC(=O)OCc1ccccc1.NSNCCCCCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19N3O3S.C8H9NO2/c14-20-15-9-3-1-2-4-12(17)16-11-7-5-10(6-8-11)13(18)19;9-8(10)11-6-7-4-2-1-3-5-7/h5-8,15H,1-4,9,14H2,(H,16,17)(H,18,19);1-5H,6H2,(H2,9,10)
InChIKeyFWIPGRDZQJVDDX-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.28
Rot. Bonds11

About 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate

4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate (PubChem CID 143593142) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate.

Molecular Properties

Compound Name4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate
PubChem CID143593142
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate
SMILESNC(=O)OCc1ccccc1.NSNCCCCCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19N3O3S.C8H9NO2/c14-20-15-9-3-1-2-4-12(17)16-11-7-5-10(6-8-11)13(18)19;9-8(10)11-6-7-4-2-1-3-5-7/h5-8,15H,1-4,9,14H2,(H,16,17)(H,18,19);1-5H,6H2,(H2,9,10)
InChIKeyFWIPGRDZQJVDDX-UHFFFAOYSA-N
XLogP3.28
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(carbamoylamino)-N-(4-phenylmethoxyphenyl)pentanamide
CID 9034708
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017
4-(6-fluorohexanoylamino)benzoic acid
CID 101304564
N-(4-formylphenyl)-N'-phenylmethoxyoctanediamide
CID 23900156
6-[[amino(dihydroxy)-λ4-sulfanyl]amino]-N-quinolin-3-ylhexanamide;benzyl carbamate
CID 143592927
6-formamido-N-phenylhexanamide
CID 156509815
N-(4-carbamothioylphenyl)-4-phenylbutanamide
CID 28939713
4-(6-aminohexanoylamino)benzamide
CID 24702559
benzyl carbamate;heptahydrochloride
CID 141351835
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
CID 15428588

Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate?
The IUPAC name of 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate (CID 143593142) is 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate.
What is the SMILES notation for 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate?
The canonical SMILES for 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate is NC(=O)OCc1ccccc1.NSNCCCCCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate?
The InChIKey is FWIPGRDZQJVDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S.C8H9NO2/c14-20-15-9-3-1-2-4-12(17)16-11-7-5-10(6-8-11)13(18)19;9-8(10)11-6-7-4-2-1-3-5-7/h5-8,15H,1-4,9,14H2,(H,16,17)(H,18,19);1-5H,6H2,(H2,9,10).
What are the key properties of 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate?
4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate has a molecular weight of 448.55 g/mol, XLogP of 3.28, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminosulfanylamino)hexanoylamino]benzoic acid;benzyl carbamate is sourced from PubChem (CID 143593142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).