benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate

C23H25NO6 — CID 155929763

IUPACbenzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate
SMILESCOC(=O)CCC(=O)N[C@@H](CCC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO6/c1-29-22(27)15-14-21(26)24-19(12-13-20(25)18-10-6-3-7-11-18)23(28)30-16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyDAYJUSUMNMPUJK-IBGZPJMESA-N
MW411.45 g/mol
LogP2.83
Rot. Bonds11

About benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate

benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate (PubChem CID 155929763) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate
PubChem CID155929763
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namebenzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate
SMILESCOC(=O)CCC(=O)N[C@@H](CCC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO6/c1-29-22(27)15-14-21(26)24-19(12-13-20(25)18-10-6-3-7-11-18)23(28)30-16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyDAYJUSUMNMPUJK-IBGZPJMESA-N
XLogP2.83
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
ethyl (2S)-5-(4-fluorophenyl)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxopentanoate
CID 155929769
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2S)-5-(iodoamino)-5-oxo-2-(3-phenylpropanoylamino)pentanoate
CID 139397639
dibenzyl 2-acetamidohexanedioate
CID 11811063
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl 2-(6-aminohexanoylamino)-5-[(5-methoxy-1-oxo-1-phenylmethoxypentan-2-yl)amino]-5-oxopentanoate
CID 123991737
methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 123478644

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate?
The IUPAC name of benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate (CID 155929763) is benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate?
The canonical SMILES for benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate is COC(=O)CCC(=O)N[C@@H](CCC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate?
The InChIKey is DAYJUSUMNMPUJK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25NO6/c1-29-22(27)15-14-21(26)24-19(12-13-20(25)18-10-6-3-7-11-18)23(28)30-16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate?
benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate has a molecular weight of 411.45 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 155929763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).