4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid

C20H29N3O7 — CID 147264482

IUPAC4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)CCC(=O)O)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29N3O7/c1-19(2,3)29-17(27)22-13-9-12(21-15(24)7-8-16(25)26)10-14(11-13)23-18(28)30-20(4,5)6/h9-11H,7-8H2,1-6H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26)
InChIKeyCPFFUTCWFHWAID-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.18
Rot. Bonds6

About 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid

4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid (PubChem CID 147264482) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
PubChem CID147264482
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)CCC(=O)O)cc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29N3O7/c1-19(2,3)29-17(27)22-13-9-12(21-15(24)7-8-16(25)26)10-14(11-13)23-18(28)30-20(4,5)6/h9-11H,7-8H2,1-6H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26)
InChIKeyCPFFUTCWFHWAID-UHFFFAOYSA-N
XLogP4.18
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid
CID 57256242
tert-butyl N-[4-(3-methoxypropanoylamino)phenyl]carbamate
CID 58812989
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
tert-butyl 3,5-bis(3-aminopropanoylamino)benzoate
CID 102133924
tert-butyl N-[3-[[4-[[2-(methylamino)acetyl]amino]-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxopropyl]-7-oxoheptanoyl]amino]phenyl]carbamate
CID 59643879

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid (CID 147264482) is 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid is CC(C)(C)OC(=O)Nc1cc(NC(=O)CCC(=O)O)cc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid?
The InChIKey is CPFFUTCWFHWAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-19(2,3)29-17(27)22-13-9-12(21-15(24)7-8-16(25)26)10-14(11-13)23-18(28)30-20(4,5)6/h9-11H,7-8H2,1-6H3,(H,21,24)(H,22,27)(H,23,28)(H,25,26).
What are the key properties of 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid?
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid has a molecular weight of 423.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 147264482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).