tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate

C19H31N3O3 — CID 118863529

IUPACtert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate
SMILESCc1ccc(CN(N)C(=O)C(CCCCN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-14-8-10-15(11-9-14)13-22(21)17(23)16(7-5-6-12-20)18(24)25-19(2,3)4/h8-11,16H,5-7,12-13,20-21H2,1-4H3
InChIKeyDKADXASCUAXSCE-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.28
Rot. Bonds8

About tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate

tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate (PubChem CID 118863529) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate
PubChem CID118863529
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate
SMILESCc1ccc(CN(N)C(=O)C(CCCCN)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-14-8-10-15(11-9-14)13-22(21)17(23)16(7-5-6-12-20)18(24)25-19(2,3)4/h8-11,16H,5-7,12-13,20-21H2,1-4H3
InChIKeyDKADXASCUAXSCE-UHFFFAOYSA-N
XLogP2.28
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate?
The IUPAC name of tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate (CID 118863529) is tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate.
What is the SMILES notation for tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate?
The canonical SMILES for tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate is Cc1ccc(CN(N)C(=O)C(CCCCN)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate?
The InChIKey is DKADXASCUAXSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-14-8-10-15(11-9-14)13-22(21)17(23)16(7-5-6-12-20)18(24)25-19(2,3)4/h8-11,16H,5-7,12-13,20-21H2,1-4H3.
What are the key properties of tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate?
tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate has a molecular weight of 349.48 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate is sourced from PubChem (CID 118863529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).