tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate

C22H46N6O4 — CID 102480878

IUPACtert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H46N6O4/c1-22(2,3)32-21(31)18(28-20(30)17(26)11-5-8-14-24)12-6-9-15-27-19(29)16(25)10-4-7-13-23/h16-18H,4-15,23-26H2,1-3H3,(H,27,29)(H,28,30)/t16-,17-,18-/m0/s1
InChIKeyYNTLQGZNMOVSMO-BZSNNMDCSA-N
MW458.65 g/mol
LogP0.01
Rot. Bonds17

About tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate

tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate (PubChem CID 102480878) has the molecular formula C22H46N6O4 and a molecular weight of 458.65 g/mol. Its IUPAC name is tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate
PubChem CID102480878
Molecular FormulaC22H46N6O4
Molecular Weight458.65 g/mol
Exact Mass458.36
IUPAC Nametert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H46N6O4/c1-22(2,3)32-21(31)18(28-20(30)17(26)11-5-8-14-24)12-6-9-15-27-19(29)16(25)10-4-7-13-23/h16-18H,4-15,23-26H2,1-3H3,(H,27,29)(H,28,30)/t16-,17-,18-/m0/s1
InChIKeyYNTLQGZNMOVSMO-BZSNNMDCSA-N
XLogP0.01
TPSA188.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate (CID 102480878) is tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate?
The InChIKey is YNTLQGZNMOVSMO-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H46N6O4/c1-22(2,3)32-21(31)18(28-20(30)17(26)11-5-8-14-24)12-6-9-15-27-19(29)16(25)10-4-7-13-23/h16-18H,4-15,23-26H2,1-3H3,(H,27,29)(H,28,30)/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate?
tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate has a molecular weight of 458.65 g/mol, XLogP of 0.01, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoate is sourced from PubChem (CID 102480878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).