tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate

C13H27N7O2 — CID 170073813

IUPACtert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NCCN)c1nn[nH]n1
InChIInChI=1S/C13H27N7O2/c1-13(2,3)22-12(21)16-8-5-4-6-10(15-9-7-14)11-17-19-20-18-11/h10,15H,4-9,14H2,1-3H3,(H,16,21)(H,17,18,19,20)/t10-/m0/s1
InChIKeySCRYLPWPWJNKMG-JTQLQIEISA-N
MW313.41 g/mol
LogP0.48
Rot. Bonds9

About tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate

tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate (PubChem CID 170073813) has the molecular formula C13H27N7O2 and a molecular weight of 313.41 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate
PubChem CID170073813
Molecular FormulaC13H27N7O2
Molecular Weight313.41 g/mol
Exact Mass313.22
IUPAC Nametert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NCCN)c1nn[nH]n1
InChIInChI=1S/C13H27N7O2/c1-13(2,3)22-12(21)16-8-5-4-6-10(15-9-7-14)11-17-19-20-18-11/h10,15H,4-9,14H2,1-3H3,(H,16,21)(H,17,18,19,20)/t10-/m0/s1
InChIKeySCRYLPWPWJNKMG-JTQLQIEISA-N
XLogP0.48
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate (CID 170073813) is tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NCCN)c1nn[nH]n1.
What is the InChIKey of tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate?
The InChIKey is SCRYLPWPWJNKMG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H27N7O2/c1-13(2,3)22-12(21)16-8-5-4-6-10(15-9-7-14)11-17-19-20-18-11/h10,15H,4-9,14H2,1-3H3,(H,16,21)(H,17,18,19,20)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate?
tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate has a molecular weight of 313.41 g/mol, XLogP of 0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-(2-aminoethylamino)-5-(2H-tetrazol-5-yl)pentyl]carbamate is sourced from PubChem (CID 170073813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).