4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid

C22H26N2O6 — CID 134599539

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(28)24-18(13-14-19(25)26)20(27)23-15-9-11-17(12-10-15)29-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyBUAZZQSLVFLRRD-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.18
Rot. Bonds8

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid (PubChem CID 134599539) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
PubChem CID134599539
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(28)24-18(13-14-19(25)26)20(27)23-15-9-11-17(12-10-15)29-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyBUAZZQSLVFLRRD-UHFFFAOYSA-N
XLogP4.18
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid with MolForge

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Related Compounds

(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913092
5-[4-(bromomethyl)anilino]-4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913093
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
CID 42637220
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
benzyl (4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10599871
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
CID 175203285
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid (CID 134599539) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
The InChIKey is BUAZZQSLVFLRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)30-21(28)24-18(13-14-19(25)26)20(27)23-15-9-11-17(12-10-15)29-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid has a molecular weight of 414.46 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid is sourced from PubChem (CID 134599539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).