ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate

C21H35NO4S — CID 144961973

IUPACethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
SMILESCC.COC(=O)CCCCCCSc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO4S.C2H6/c1-19(2,3)24-18(22)20-15-10-12-16(13-11-15)25-14-8-6-5-7-9-17(21)23-4;1-2/h10-13H,5-9,14H2,1-4H3,(H,20,22);1-2H3
InChIKeyRVVNCUBXYAEJBS-UHFFFAOYSA-N
MW397.58 g/mol
LogP6.28
Rot. Bonds9

About ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate

ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate (PubChem CID 144961973) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate.

Molecular Properties

Compound Nameethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
PubChem CID144961973
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC Nameethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
SMILESCC.COC(=O)CCCCCCSc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO4S.C2H6/c1-19(2,3)24-18(22)20-15-10-12-16(13-11-15)25-14-8-6-5-7-9-17(21)23-4;1-2/h10-13H,5-9,14H2,1-4H3,(H,20,22);1-2H3
InChIKeyRVVNCUBXYAEJBS-UHFFFAOYSA-N
XLogP6.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
tert-butyl N-[4-(3-methoxypropanoylamino)phenyl]carbamate
CID 58812989
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate?
The IUPAC name of ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate (CID 144961973) is ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate.
What is the SMILES notation for ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate?
The canonical SMILES for ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate is CC.COC(=O)CCCCCCSc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate?
The InChIKey is RVVNCUBXYAEJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S.C2H6/c1-19(2,3)24-18(22)20-15-10-12-16(13-11-15)25-14-8-6-5-7-9-17(21)23-4;1-2/h10-13H,5-9,14H2,1-4H3,(H,20,22);1-2H3.
What are the key properties of ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate?
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate has a molecular weight of 397.58 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate is sourced from PubChem (CID 144961973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).