4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid

C13H15N3O6S — CID 11976848

IUPAC4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid
SMILESNC(=S)CCC(NC(=O)Oc1cc(N)ccc1C(=O)O)C(=O)O
InChIInChI=1S/C13H15N3O6S/c14-6-1-2-7(11(17)18)9(5-6)22-13(21)16-8(12(19)20)3-4-10(15)23/h1-2,5,8H,3-4,14H2,(H2,15,23)(H,16,21)(H,17,18)(H,19,20)
InChIKeyLXFVKRJUTWJEMK-UHFFFAOYSA-N
MW341.35 g/mol
LogP0.57
Rot. Bonds7

About 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid

4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid (PubChem CID 11976848) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid
PubChem CID11976848
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid
SMILESNC(=S)CCC(NC(=O)Oc1cc(N)ccc1C(=O)O)C(=O)O
InChIInChI=1S/C13H15N3O6S/c14-6-1-2-7(11(17)18)9(5-6)22-13(21)16-8(12(19)20)3-4-10(15)23/h1-2,5,8H,3-4,14H2,(H2,15,23)(H,16,21)(H,17,18)(H,19,20)
InChIKeyLXFVKRJUTWJEMK-UHFFFAOYSA-N
XLogP0.57
TPSA164.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(4-amino-2-hydroxybenzoyl)amino]-5-sulfanylidenepentanoic acid
CID 11976846
4-amino-2-(3-oxobutanoyloxy)benzoic acid
CID 70599110
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
4-amino-2-(4-amino-2-hydroxybenzoyl)oxybenzoic acid
CID 54364627
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
(2R)-2-[[4-amino-2-(trifluoromethyl)benzoyl]amino]pentanedioic acid
CID 177155034
4-amino-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 106954921
2-(2-acetyloxybenzoyl)oxy-4-aminobenzoic acid
CID 22723938
4-amino-2-propan-2-yloxybenzamide
CID 53495725
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid?
The IUPAC name of 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid (CID 11976848) is 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid?
The canonical SMILES for 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid is NC(=S)CCC(NC(=O)Oc1cc(N)ccc1C(=O)O)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid?
The InChIKey is LXFVKRJUTWJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S/c14-6-1-2-7(11(17)18)9(5-6)22-13(21)16-8(12(19)20)3-4-10(15)23/h1-2,5,8H,3-4,14H2,(H2,15,23)(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid?
4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid has a molecular weight of 341.35 g/mol, XLogP of 0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-amino-1-carboxy-4-sulfanylidenebutyl)carbamoyloxy]benzoic acid is sourced from PubChem (CID 11976848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).