phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C21H22N2O6 — CID 7658599

IUPACphenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O6/c22-19(25)12-11-17(23-21(27)29-13-15-7-3-1-4-8-15)20(26)28-14-18(24)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,22,25)(H,23,27)/t17-/m0/s1
InChIKeyZKMPPQXXKPBGLX-KRWDZBQOSA-N
MW398.42 g/mol
LogP1.97
Rot. Bonds10

About phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 7658599) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namephenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID7658599
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namephenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O6/c22-19(25)12-11-17(23-21(27)29-13-15-7-3-1-4-8-15)20(26)28-14-18(24)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,22,25)(H,23,27)/t17-/m0/s1
InChIKeyZKMPPQXXKPBGLX-KRWDZBQOSA-N
XLogP1.97
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
CID 18276525
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]pentan-2-yl]carbamate
CID 18229677
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 7658599) is phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ZKMPPQXXKPBGLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O6/c22-19(25)12-11-17(23-21(27)29-13-15-7-3-1-4-8-15)20(26)28-14-18(24)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H2,22,25)(H,23,27)/t17-/m0/s1.
What are the key properties of phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 398.42 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 7658599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).