methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate

C24H37NO8 — CID 144616960

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate
SMILESCCOCOc1ccc(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H37NO8/c1-10-30-15-31-18-12-11-17(16(2)13-18)14-19(20(26)29-9)25(21(27)32-23(3,4)5)22(28)33-24(6,7)8/h11-13,19H,10,14-15H2,1-9H3/t19-/m0/s1
InChIKeyWXSULQTWRWSLIZ-IBGZPJMESA-N
MW467.56 g/mol
LogP4.62
Rot. Bonds8

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate (PubChem CID 144616960) has the molecular formula C24H37NO8 and a molecular weight of 467.56 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate
PubChem CID144616960
Molecular FormulaC24H37NO8
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate
SMILESCCOCOc1ccc(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C24H37NO8/c1-10-30-15-31-18-12-11-17(16(2)13-18)14-19(20(26)29-9)25(21(27)32-23(3,4)5)22(28)33-24(6,7)8/h11-13,19H,10,14-15H2,1-9H3/t19-/m0/s1
InChIKeyWXSULQTWRWSLIZ-IBGZPJMESA-N
XLogP4.62
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)
CID 144616920
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
methyl 2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-methoxy-4-methyl-2-[methyl-(4-methylphenyl)-λ3-iodanyl]phenyl]propanoate
CID 58036858
methyl 3-(4,5-dimethoxy-2-methyliodanuidylphenyl)-2-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76670022
ethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-ethoxypropanoate
CID 12968906
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 129087280
tert-butyl N-(2-aminoethyl)-N-[(3,4-dimethylphenoxy)methylcarbamoyl]carbamate
CID 108879327
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
CID 170537255
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate
CID 162417631
1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate (CID 144616960) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate is CCOCOc1ccc(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate?
The InChIKey is WXSULQTWRWSLIZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37NO8/c1-10-30-15-31-18-12-11-17(16(2)13-18)14-19(20(26)29-9)25(21(27)32-23(3,4)5)22(28)33-24(6,7)8/h11-13,19H,10,14-15H2,1-9H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate has a molecular weight of 467.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate is sourced from PubChem (CID 144616960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).