tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

C20H36BrN3O6 — CID 90680360

IUPACtert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
SMILESC[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36BrN3O6/c1-13(17(27)29-19(2,3)4)23-16(26)14(24-15(25)12-21)10-8-9-11-22-18(28)30-20(5,6)7/h13-14H,8-12H2,1-7H3,(H,22,28)(H,23,26)(H,24,25)/t13-,14+/m1/s1
InChIKeyMVQBDNOYKAMPDX-KGLIPLIRSA-N
MW494.43 g/mol
LogP2.41
Rot. Bonds10

About tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate

tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (PubChem CID 90680360) has the molecular formula C20H36BrN3O6 and a molecular weight of 494.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
PubChem CID90680360
Molecular FormulaC20H36BrN3O6
Molecular Weight494.43 g/mol
Exact Mass493.18
IUPAC Nametert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
SMILESC[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36BrN3O6/c1-13(17(27)29-19(2,3)4)23-16(26)14(24-15(25)12-21)10-8-9-11-22-18(28)30-20(5,6)7/h13-14H,8-12H2,1-7H3,(H,22,28)(H,23,26)(H,24,25)/t13-,14+/m1/s1
InChIKeyMVQBDNOYKAMPDX-KGLIPLIRSA-N
XLogP2.41
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate (CID 90680360) is tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
The InChIKey is MVQBDNOYKAMPDX-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H36BrN3O6/c1-13(17(27)29-19(2,3)4)23-16(26)14(24-15(25)12-21)10-8-9-11-22-18(28)30-20(5,6)7/h13-14H,8-12H2,1-7H3,(H,22,28)(H,23,26)(H,24,25)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate?
tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate has a molecular weight of 494.43 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate is sourced from PubChem (CID 90680360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).