2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid

C17H22N6O5 — CID 155384533

IUPAC2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(-n2nnc(C(=O)O)n2)cc1
InChIInChI=1S/C17H22N6O5/c1-17(2,3)28-16(27)18-10-4-5-13(24)19-11-6-8-12(9-7-11)23-21-14(15(25)26)20-22-23/h6-9H,4-5,10H2,1-3H3,(H,18,27)(H,19,24)(H,25,26)
InChIKeyOYRHRRRNOLWPCF-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.60
Rot. Bonds7

About 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid

2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid (PubChem CID 155384533) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid
PubChem CID155384533
Molecular FormulaC17H22N6O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(-n2nnc(C(=O)O)n2)cc1
InChIInChI=1S/C17H22N6O5/c1-17(2,3)28-16(27)18-10-4-5-13(24)19-11-6-8-12(9-7-11)23-21-14(15(25)26)20-22-23/h6-9H,4-5,10H2,1-3H3,(H,18,27)(H,19,24)(H,25,26)
InChIKeyOYRHRRRNOLWPCF-UHFFFAOYSA-N
XLogP1.60
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
CID 78860163
tert-butyl N-[4-oxo-4-(4-sulfamoylanilino)butyl]carbamate
CID 118707459
tert-butyl N-[4-[4-(methylsulfamoyl)anilino]-4-oxobutyl]carbamate
CID 9188430
tert-butyl N-[4-oxo-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]butyl]carbamate
CID 8927440
tert-butyl N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]carbamate
CID 35014792
tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate
CID 103821842
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
tert-butyl N-[4-oxo-4-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]anilino]butyl]carbamate
CID 55673210
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid?
The IUPAC name of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid (CID 155384533) is 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid is CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc(-n2nnc(C(=O)O)n2)cc1.
What is the InChIKey of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid?
The InChIKey is OYRHRRRNOLWPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O5/c1-17(2,3)28-16(27)18-10-4-5-13(24)19-11-6-8-12(9-7-11)23-21-14(15(25)26)20-22-23/h6-9H,4-5,10H2,1-3H3,(H,18,27)(H,19,24)(H,25,26).
What are the key properties of 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid?
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]phenyl]tetrazole-5-carboxylic acid is sourced from PubChem (CID 155384533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).