tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate

C16H28N4O4 — CID 46192123

IUPACtert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C=O)C(=O)[C@@H](N=[N+]=[N-])C(C)C
InChIInChI=1S/C16H28N4O4/c1-10(2)8-12(15(23)24-16(5,6)7)20(9-21)14(22)13(11(3)4)18-19-17/h9-13H,8H2,1-7H3/t12-,13-/m0/s1
InChIKeyFKFRUHJGWLJCOA-STQMWFEESA-N
MW340.42 g/mol
LogP3.06
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate

tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate (PubChem CID 46192123) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate
PubChem CID46192123
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C=O)C(=O)[C@@H](N=[N+]=[N-])C(C)C
InChIInChI=1S/C16H28N4O4/c1-10(2)8-12(15(23)24-16(5,6)7)20(9-21)14(22)13(11(3)4)18-19-17/h9-13H,8H2,1-7H3/t12-,13-/m0/s1
InChIKeyFKFRUHJGWLJCOA-STQMWFEESA-N
XLogP3.06
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate (CID 46192123) is tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate is CC(C)C[C@@H](C(=O)OC(C)(C)C)N(C=O)C(=O)[C@@H](N=[N+]=[N-])C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate?
The InChIKey is FKFRUHJGWLJCOA-STQMWFEESA-N. The full InChI is InChI=1S/C16H28N4O4/c1-10(2)8-12(15(23)24-16(5,6)7)20(9-21)14(22)13(11(3)4)18-19-17/h9-13H,8H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate?
tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate has a molecular weight of 340.42 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-azido-3-methylbutanoyl]-formylamino]-4-methylpentanoate is sourced from PubChem (CID 46192123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).