2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid

C18H27N3O5 — CID 143924829

IUPAC2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid
SMILESCC(C)CC(C)(C)C(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C18H27N3O5/c1-11(2)10-18(3,4)16(25)19-7-8-20-17(26)21-12-5-6-14(22)13(9-12)15(23)24/h5-6,9,11,22H,7-8,10H2,1-4H3,(H,19,25)(H,23,24)(H2,20,21,26)
InChIKeyPCFZNHBYROZUSN-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.40
Rot. Bonds8

About 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid

2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid (PubChem CID 143924829) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid
PubChem CID143924829
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid
SMILESCC(C)CC(C)(C)C(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C18H27N3O5/c1-11(2)10-18(3,4)16(25)19-7-8-20-17(26)21-12-5-6-14(22)13(9-12)15(23)24/h5-6,9,11,22H,7-8,10H2,1-4H3,(H,19,25)(H,23,24)(H2,20,21,26)
InChIKeyPCFZNHBYROZUSN-UHFFFAOYSA-N
XLogP2.40
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104829215
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
CID 115521245
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
4-(2-acetamidoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61203198
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
2-hydroxy-5-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63829460
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid (CID 143924829) is 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid is CC(C)CC(C)(C)C(=O)NCCNC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid?
The InChIKey is PCFZNHBYROZUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-11(2)10-18(3,4)16(25)19-7-8-20-17(26)21-12-5-6-14(22)13(9-12)15(23)24/h5-6,9,11,22H,7-8,10H2,1-4H3,(H,19,25)(H,23,24)(H2,20,21,26).
What are the key properties of 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid?
2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(2,2,4-trimethylpentanoylamino)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 143924829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).