benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate

C24H30N2O4 — CID 7233021

IUPACbenzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
SMILESCCCCNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)Cc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-2-3-16-25-24(29)21(26-22(27)17-19-10-6-4-7-11-19)14-15-23(28)30-18-20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,25,29)(H,26,27)/t21-/m1/s1
InChIKeyHLLDOSJTEDYMOD-OAQYLSRUSA-N
MW410.51 g/mol
LogP3.15
Rot. Bonds12

About benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate

benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate (PubChem CID 7233021) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate.

Molecular Properties

Compound Namebenzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
PubChem CID7233021
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namebenzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
SMILESCCCCNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)Cc1ccccc1
InChIInChI=1S/C24H30N2O4/c1-2-3-16-25-24(29)21(26-22(27)17-19-10-6-4-7-11-19)14-15-23(28)30-18-20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,25,29)(H,26,27)/t21-/m1/s1
InChIKeyHLLDOSJTEDYMOD-OAQYLSRUSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl 4-[[(2S)-2-[[6-(4-methoxyphenyl)-2-oxohexanoyl]amino]hexanoyl]amino]butanoate
CID 132819922
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The IUPAC name of benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate (CID 7233021) is benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate.
What is the SMILES notation for benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The canonical SMILES for benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate is CCCCNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)Cc1ccccc1.
What is the InChIKey of benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The InChIKey is HLLDOSJTEDYMOD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-2-3-16-25-24(29)21(26-22(27)17-19-10-6-4-7-11-19)14-15-23(28)30-18-20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,25,29)(H,26,27)/t21-/m1/s1.
What are the key properties of benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate has a molecular weight of 410.51 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate is sourced from PubChem (CID 7233021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).