(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate

C24H31NO6S — CID 78033762

IUPAC(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
SMILESCOc1ccc(COC(=O)C(Cc2ccc(OCSC)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-21(14-17-6-12-20(13-7-17)30-16-32-5)22(26)29-15-18-8-10-19(28-4)11-9-18/h6-13,21H,14-16H2,1-5H3,(H,25,27)
InChIKeyNEVYPCUMKNCGCW-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.57
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate

(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate (PubChem CID 78033762) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
PubChem CID78033762
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate
SMILESCOc1ccc(COC(=O)C(Cc2ccc(OCSC)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-21(14-17-6-12-20(13-7-17)30-16-32-5)22(26)29-15-18-8-10-19(28-4)11-9-18/h6-13,21H,14-16H2,1-5H3,(H,25,27)
InChIKeyNEVYPCUMKNCGCW-UHFFFAOYSA-N
XLogP4.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476690
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(4-methoxyphenyl)methyl (2R)-3-[(1S)-1-iodo-4-(methylsulfanylmethoxy)cyclohexa-2,4-dien-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71181995
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
benzyl (2S)-3-[4-(2-methoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560603
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate (CID 78033762) is (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate is COc1ccc(COC(=O)C(Cc2ccc(OCSC)cc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate?
The InChIKey is NEVYPCUMKNCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-24(2,3)31-23(27)25-21(14-17-6-12-20(13-7-17)30-16-32-5)22(26)29-15-18-8-10-19(28-4)11-9-18/h6-13,21H,14-16H2,1-5H3,(H,25,27).
What are the key properties of (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate?
(4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate has a molecular weight of 461.58 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(methylsulfanylmethoxy)phenyl]propanoate is sourced from PubChem (CID 78033762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).