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

C14H24N2O4S — CID 65253659

IUPAC3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C#N)CCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O4S/c1-13(2,3)20-12(19)16-10(11(17)18)8-21-7-6-14(4,5)9-15/h10H,6-8H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyIQVACMWAMKVTER-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.64
Rot. Bonds7

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

3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 65253659) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID65253659
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C#N)CCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N2O4S/c1-13(2,3)20-12(19)16-10(11(17)18)8-21-7-6-14(4,5)9-15/h10H,6-8H2,1-5H3,(H,16,19)(H,17,18)
InChIKeyIQVACMWAMKVTER-UHFFFAOYSA-N
XLogP2.64
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.64
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-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106710674
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
CID 115942780
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
(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
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 65253659) is 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C#N)CCSCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IQVACMWAMKVTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-13(2,3)20-12(19)16-10(11(17)18)8-21-7-6-14(4,5)9-15/h10H,6-8H2,1-5H3,(H,16,19)(H,17,18).
What are the key properties of 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 316.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 65253659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).