[(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C15H22BClN6O3 — CID 170795456

IUPAC[(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESN[C@@H](CCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H22BClN6O3/c17-12-6-4-11(5-7-12)9-19-14(24)10-23-15(20-21-22-23)13(18)3-1-2-8-16(25)26/h4-7,13,25-26H,1-3,8-10,18H2,(H,19,24)/t13-/m0/s1
InChIKeyDXJQZDQXKLVVMV-ZDUSSCGKSA-N
MW380.65 g/mol
LogP0.29
Rot. Bonds10

About [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795456) has the molecular formula C15H22BClN6O3 and a molecular weight of 380.65 g/mol. Its IUPAC name is [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795456
Molecular FormulaC15H22BClN6O3
Molecular Weight380.65 g/mol
Exact Mass380.15
IUPAC Name[(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESN[C@@H](CCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H22BClN6O3/c17-12-6-4-11(5-7-12)9-19-14(24)10-23-15(20-21-22-23)13(18)3-1-2-8-16(25)26/h4-7,13,25-26H,1-3,8-10,18H2,(H,19,24)/t13-/m0/s1
InChIKeyDXJQZDQXKLVVMV-ZDUSSCGKSA-N
XLogP0.29
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.65
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795456) is [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is N[C@@H](CCCCB(O)O)c1nnnn1CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is DXJQZDQXKLVVMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BClN6O3/c17-12-6-4-11(5-7-12)9-19-14(24)10-23-15(20-21-22-23)13(18)3-1-2-8-16(25)26/h4-7,13,25-26H,1-3,8-10,18H2,(H,19,24)/t13-/m0/s1.
What are the key properties of [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 380.65 g/mol, XLogP of 0.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).