benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate

C26H34N2O5 — CID 18638999

IUPACbenzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)NC(=O)CCCCN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-20(2)27-24(29)16-10-11-17-28(3)26(31)33-23(18-21-12-6-4-7-13-21)25(30)32-19-22-14-8-5-9-15-22/h4-9,12-15,20,23H,10-11,16-19H2,1-3H3,(H,27,29)/t23-/m0/s1
InChIKeyNWNROPRVJBRLTE-QHCPKHFHSA-N
MW454.57 g/mol
LogP4.10
Rot. Bonds12

About benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate

benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate (PubChem CID 18638999) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate
PubChem CID18638999
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namebenzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate
SMILESCC(C)NC(=O)CCCCN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-20(2)27-24(29)16-10-11-17-28(3)26(31)33-23(18-21-12-6-4-7-13-21)25(30)32-19-22-14-8-5-9-15-22/h4-9,12-15,20,23H,10-11,16-19H2,1-3H3,(H,27,29)/t23-/m0/s1
InChIKeyNWNROPRVJBRLTE-QHCPKHFHSA-N
XLogP4.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
CID 18639020
benzyl (2S)-2-[methyl-(5-methyl-2-oxohexyl)carbamoyl]oxy-3-phenylpropanoate
CID 18639022
benzyl (2S)-2-[methyl-[2-[methyl(thiomorpholine-4-carbonyl)amino]ethyl]carbamoyl]oxy-3-phenylpropanoate
CID 57107304
benzyl (2S)-2-[methyl-[methyl(2-methylpropoxycarbonyl)amino]carbamoyl]oxy-3-phenylpropanoate
CID 18639004
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
CID 54215648
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl (2R)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(2-methylpropyl)carbamoyl]oxy-3-phenylpropanoate
CID 10743475
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl] 2-(2-methylpropanoyl)diazinane-1-carboxylate
CID 18638949
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl N-[(2S)-1-fluoro-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamate
CID 13477585

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate (CID 18638999) is benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate is CC(C)NC(=O)CCCCN(C)C(=O)O[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate?
The InChIKey is NWNROPRVJBRLTE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-20(2)27-24(29)16-10-11-17-28(3)26(31)33-23(18-21-12-6-4-7-13-21)25(30)32-19-22-14-8-5-9-15-22/h4-9,12-15,20,23H,10-11,16-19H2,1-3H3,(H,27,29)/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate?
benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate has a molecular weight of 454.57 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[methyl-[5-oxo-5-(propan-2-ylamino)pentyl]carbamoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 18638999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).