benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate

C21H30N2O6 — CID 167709782

IUPACbenzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-20(27)23-14-17(24)11-12-18(25)22-13-7-10-19(26)28-15-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyLHLZPALSXDJQTC-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.50
Rot. Bonds11

About benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate

benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate (PubChem CID 167709782) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
PubChem CID167709782
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namebenzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-20(27)23-14-17(24)11-12-18(25)22-13-7-10-19(26)28-15-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyLHLZPALSXDJQTC-UHFFFAOYSA-N
XLogP2.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
benzyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyethoxycarbonyloxy]butanoate
CID 126720834
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate?
The IUPAC name of benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate (CID 167709782) is benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate?
The canonical SMILES for benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate is CC(C)(C)OC(=O)NCC(=O)CCC(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate?
The InChIKey is LHLZPALSXDJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-21(2,3)29-20(27)23-14-17(24)11-12-18(25)22-13-7-10-19(26)28-15-16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate?
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate has a molecular weight of 406.48 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate is sourced from PubChem (CID 167709782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).