propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate

C17H22ClN5O3 — CID 51256542

IUPACpropan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate
SMILESCCC(C(=O)NCCC(=O)OC(C)C)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H22ClN5O3/c1-4-14(17(25)19-10-9-15(24)26-11(2)3)23-21-16(20-22-23)12-5-7-13(18)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,25)
InChIKeyPVLYPLDBSICLTF-UHFFFAOYSA-N
MW379.85 g/mol
LogP2.40
Rot. Bonds8

About propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate

propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate (PubChem CID 51256542) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate
PubChem CID51256542
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Namepropan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate
SMILESCCC(C(=O)NCCC(=O)OC(C)C)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H22ClN5O3/c1-4-14(17(25)19-10-9-15(24)26-11(2)3)23-21-16(20-22-23)12-5-7-13(18)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,25)
InChIKeyPVLYPLDBSICLTF-UHFFFAOYSA-N
XLogP2.40
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
CID 119176861
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-ethoxypropyl)butanamide
CID 51253386
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[[2-(methoxymethyl)phenyl]methyl]butanamide
CID 134023226
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(4-fluorophenyl)butanamide
CID 55434010
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoyl]benzohydrazide
CID 51246951
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,5-dimethylphenyl)butanamide
CID 55433773
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]butanamide
CID 55658400
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2-piperidin-3-ylethyl)butanamide
CID 119558598
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16567945
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]butanamide
CID 55438971
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N,N-dipropylbutanamide
CID 134022286
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 24676066

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate?
The IUPAC name of propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate (CID 51256542) is propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate.
What is the SMILES notation for propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate?
The canonical SMILES for propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate is CCC(C(=O)NCCC(=O)OC(C)C)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate?
The InChIKey is PVLYPLDBSICLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-4-14(17(25)19-10-9-15(24)26-11(2)3)23-21-16(20-22-23)12-5-7-13(18)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,25).
What are the key properties of propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate?
propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate has a molecular weight of 379.85 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoate is sourced from PubChem (CID 51256542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).