3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate

C35H48BrNO12S2 — CID 158389680

IUPAC3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate
SMILESCCC(Br)C(=O)OC.CCC(SCCCC(Cc1cccc(C(=O)O)c1)C(=O)O)C(=O)NO.O=C(O)c1cccc(CC(CCCS)C(=O)O)c1
InChIInChI=1S/C17H23NO6S.C13H16O4S.C5H9BrO2/c1-2-14(15(19)18-24)25-8-4-7-13(17(22)23)10-11-5-3-6-12(9-11)16(20)21;14-12(15)10-4-1-3-9(7-10)8-11(13(16)17)5-2-6-18;1-3-4(6)5(7)8-2/h3,5-6,9,13-14,24H,2,4,7-8,10H2,1H3,(H,18,19)(H,20,21)(H,22,23);1,3-4,7,11,18H,2,5-6,8H2,(H,14,15)(H,16,17);4H,3H2,1-2H3
InChIKeyGWULBTCQBIFDGF-UHFFFAOYSA-N
MW818.80 g/mol
LogP6.10
Rot. Bonds20

About 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate

3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate (PubChem CID 158389680) has the molecular formula C35H48BrNO12S2 and a molecular weight of 818.80 g/mol. Its IUPAC name is 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate.

Molecular Properties

Compound Name3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate
PubChem CID158389680
Molecular FormulaC35H48BrNO12S2
Molecular Weight818.80 g/mol
Exact Mass817.18
IUPAC Name3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate
SMILESCCC(Br)C(=O)OC.CCC(SCCCC(Cc1cccc(C(=O)O)c1)C(=O)O)C(=O)NO.O=C(O)c1cccc(CC(CCCS)C(=O)O)c1
InChIInChI=1S/C17H23NO6S.C13H16O4S.C5H9BrO2/c1-2-14(15(19)18-24)25-8-4-7-13(17(22)23)10-11-5-3-6-12(9-11)16(20)21;14-12(15)10-4-1-3-9(7-10)8-11(13(16)17)5-2-6-18;1-3-4(6)5(7)8-2/h3,5-6,9,13-14,24H,2,4,7-8,10H2,1H3,(H,18,19)(H,20,21)(H,22,23);1,3-4,7,11,18H,2,5-6,8H2,(H,14,15)(H,16,17);4H,3H2,1-2H3
InChIKeyGWULBTCQBIFDGF-UHFFFAOYSA-N
XLogP6.10
TPSA224.83 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.80
LogP ≤ 56.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate?
The IUPAC name of 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate (CID 158389680) is 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate.
What is the SMILES notation for 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate?
The canonical SMILES for 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate is CCC(Br)C(=O)OC.CCC(SCCCC(Cc1cccc(C(=O)O)c1)C(=O)O)C(=O)NO.O=C(O)c1cccc(CC(CCCS)C(=O)O)c1.
What is the InChIKey of 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate?
The InChIKey is GWULBTCQBIFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S.C13H16O4S.C5H9BrO2/c1-2-14(15(19)18-24)25-8-4-7-13(17(22)23)10-11-5-3-6-12(9-11)16(20)21;14-12(15)10-4-1-3-9(7-10)8-11(13(16)17)5-2-6-18;1-3-4(6)5(7)8-2/h3,5-6,9,13-14,24H,2,4,7-8,10H2,1H3,(H,18,19)(H,20,21)(H,22,23);1,3-4,7,11,18H,2,5-6,8H2,(H,14,15)(H,16,17);4H,3H2,1-2H3.
What are the key properties of 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate?
3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate has a molecular weight of 818.80 g/mol, XLogP of 6.10, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate is sourced from PubChem (CID 158389680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).