methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate

C22H26N2O6 — CID 59193171

IUPACmethyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C22H26N2O6/c1-14(2)11-18(24-22(28)30-13-15-7-5-4-6-8-15)20(26)23-16-9-10-19(25)17(12-16)21(27)29-3/h4-10,12,14,18,25H,11,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyPIRGOAVJGGTNHL-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.46
Rot. Bonds8

About methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate

methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate (PubChem CID 59193171) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
PubChem CID59193171
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namemethyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C22H26N2O6/c1-14(2)11-18(24-22(28)30-13-15-7-5-4-6-8-15)20(26)23-16-9-10-19(25)17(12-16)21(27)29-3/h4-10,12,14,18,25H,11,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyPIRGOAVJGGTNHL-UHFFFAOYSA-N
XLogP3.46
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 129361447
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate (CID 59193171) is methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate is COC(=O)c1cc(NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
The InChIKey is PIRGOAVJGGTNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(2)11-18(24-22(28)30-13-15-7-5-4-6-8-15)20(26)23-16-9-10-19(25)17(12-16)21(27)29-3/h4-10,12,14,18,25H,11,13H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate?
methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate has a molecular weight of 414.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate is sourced from PubChem (CID 59193171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).