6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid

C19H28N2O5S — CID 69390099

IUPAC6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-18(25)21-14-8-10-15(11-9-14)27-13-16(22)20-12-6-4-5-7-17(23)24/h8-11H,4-7,12-13H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyVETYOUJDRJJSOT-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.89
Rot. Bonds10

About 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid

6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid (PubChem CID 69390099) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
PubChem CID69390099
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C19H28N2O5S/c1-19(2,3)26-18(25)21-14-8-10-15(11-9-14)27-13-16(22)20-12-6-4-5-7-17(23)24/h8-11H,4-7,12-13H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyVETYOUJDRJJSOT-UHFFFAOYSA-N
XLogP3.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid with MolForge

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Related Compounds

tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 58756782
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 69387898
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
CID 144961973
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid (CID 69390099) is 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid is CC(C)(C)OC(=O)Nc1ccc(SCC(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid?
The InChIKey is VETYOUJDRJJSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-19(2,3)26-18(25)21-14-8-10-15(11-9-14)27-13-16(22)20-12-6-4-5-7-17(23)24/h8-11H,4-7,12-13H2,1-3H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid?
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid has a molecular weight of 396.51 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 69390099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).