S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate

C14H18N4O2S — CID 135021426

IUPACS-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate
SMILESCC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)Sc1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10(2)8-12(17-13(19)9-16-18-15)14(20)21-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeySHIDBAWHPITWGO-LBPRGKRZSA-N
MW306.39 g/mol
LogP3.15
Rot. Bonds7

About S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate

S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate (PubChem CID 135021426) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate
PubChem CID135021426
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameS-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate
SMILESCC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)Sc1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10(2)8-12(17-13(19)9-16-18-15)14(20)21-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeySHIDBAWHPITWGO-LBPRGKRZSA-N
XLogP3.15
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate?
The IUPAC name of S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate (CID 135021426) is S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate.
What is the SMILES notation for S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate?
The canonical SMILES for S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate is CC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate?
The InChIKey is SHIDBAWHPITWGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10(2)8-12(17-13(19)9-16-18-15)14(20)21-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate?
S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate has a molecular weight of 306.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S)-2-[(2-azidoacetyl)amino]-4-methylpentanethioate is sourced from PubChem (CID 135021426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).