3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H28N2O4S — CID 106710674

IUPAC3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C#N)CCCCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H28N2O4S/c1-15(2,3)22-14(21)18-12(13(19)20)10-23-9-7-6-8-16(4,5)11-17/h12H,6-10H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyVSBHNPMYHLAWFC-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.42
Rot. Bonds9

About 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 106710674) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID106710674
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C#N)CCCCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H28N2O4S/c1-15(2,3)22-14(21)18-12(13(19)20)10-23-9-7-6-8-16(4,5)11-17/h12H,6-10H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyVSBHNPMYHLAWFC-UHFFFAOYSA-N
XLogP3.42
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 65253659
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
3-[3-(dimethylamino)propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 114525475
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
CID 115942780
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067
(2R)-3-(methoxycarbonyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 13367329

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 106710674) is 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C#N)CCCCSCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VSBHNPMYHLAWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-15(2,3)22-14(21)18-12(13(19)20)10-23-9-7-6-8-16(4,5)11-17/h12H,6-10H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 344.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 106710674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).