S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate

C14H25N3O5S — CID 44565191

IUPACS-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate
SMILESCC(=O)NCCSC(=O)CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O5S/c1-9(17-13(21)22-14(3,4)5)12(20)16-8-11(19)23-7-6-15-10(2)18/h9H,6-8H2,1-5H3,(H,15,18)(H,16,20)(H,17,21)/t9-/m1/s1
InChIKeyAUBYJXSLVPNALW-SECBINFHSA-N
MW347.44 g/mol
LogP0.41
Rot. Bonds7

About S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate

S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate (PubChem CID 44565191) has the molecular formula C14H25N3O5S and a molecular weight of 347.44 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate
PubChem CID44565191
Molecular FormulaC14H25N3O5S
Molecular Weight347.44 g/mol
Exact Mass347.15
IUPAC NameS-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate
SMILESCC(=O)NCCSC(=O)CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O5S/c1-9(17-13(21)22-14(3,4)5)12(20)16-8-11(19)23-7-6-15-10(2)18/h9H,6-8H2,1-5H3,(H,15,18)(H,16,20)(H,17,21)/t9-/m1/s1
InChIKeyAUBYJXSLVPNALW-SECBINFHSA-N
XLogP0.41
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate?
The IUPAC name of S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate (CID 44565191) is S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate is CC(=O)NCCSC(=O)CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate?
The InChIKey is AUBYJXSLVPNALW-SECBINFHSA-N. The full InChI is InChI=1S/C14H25N3O5S/c1-9(17-13(21)22-14(3,4)5)12(20)16-8-11(19)23-7-6-15-10(2)18/h9H,6-8H2,1-5H3,(H,15,18)(H,16,20)(H,17,21)/t9-/m1/s1.
What are the key properties of S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate?
S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate has a molecular weight of 347.44 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethanethioate is sourced from PubChem (CID 44565191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).