2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid

C26H39N3O5S — CID 67326284

IUPAC2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid
SMILESCC#CCCCCCCCCCCCSCC(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C26H39N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-35-20-24(31)27-16-17-28-26(34)29-21-14-15-23(30)22(19-21)25(32)33/h14-15,19,30H,4-13,16-18,20H2,1H3,(H,27,31)(H,32,33)(H2,28,29,34)
InChIKeyDERSAPKICSHCCR-UHFFFAOYSA-N
MW505.68 g/mol
LogP4.99
Rot. Bonds18

About 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid

2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid (PubChem CID 67326284) has the molecular formula C26H39N3O5S and a molecular weight of 505.68 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid
PubChem CID67326284
Molecular FormulaC26H39N3O5S
Molecular Weight505.68 g/mol
Exact Mass505.26
IUPAC Name2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid
SMILESCC#CCCCCCCCCCCCSCC(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C26H39N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-35-20-24(31)27-16-17-28-26(34)29-21-14-15-23(30)22(19-21)25(32)33/h14-15,19,30H,4-13,16-18,20H2,1H3,(H,27,31)(H,32,33)(H2,28,29,34)
InChIKeyDERSAPKICSHCCR-UHFFFAOYSA-N
XLogP4.99
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
CID 115521245
2-[(2-hydroxybenzoyl)amino]ethyl 2-tetradec-12-ynylsulfanylacetate
CID 67325585
2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid
CID 143924829
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
4-(2-acetamidoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61203198
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
2-hydroxy-5-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63829460
2-hydroxy-5-[[5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-5-methoxy-4-oxopentyl]carbamoylamino]benzoic acid
CID 158420761
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid (CID 67326284) is 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid is CC#CCCCCCCCCCCCSCC(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid?
The InChIKey is DERSAPKICSHCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-35-20-24(31)27-16-17-28-26(34)29-21-14-15-23(30)22(19-21)25(32)33/h14-15,19,30H,4-13,16-18,20H2,1H3,(H,27,31)(H,32,33)(H2,28,29,34).
What are the key properties of 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid?
2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid has a molecular weight of 505.68 g/mol, XLogP of 4.99, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[(2-tetradec-12-ynylsulfanylacetyl)amino]ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 67326284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).