benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate

C20H23N3O4 — CID 44724470

IUPACbenzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O4/c1-23(20(26)27-14-16-10-6-3-7-11-16)13-18(24)22-17(19(21)25)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2,21,25)(H,22,24)/t17-/m0/s1
InChIKeyXDMXOAJLNYIXGF-KRWDZBQOSA-N
MW369.42 g/mol
LogP1.47
Rot. Bonds8

About benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate

benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 44724470) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID44724470
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namebenzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O4/c1-23(20(26)27-14-16-10-6-3-7-11-16)13-18(24)22-17(19(21)25)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2,21,25)(H,22,24)/t17-/m0/s1
InChIKeyXDMXOAJLNYIXGF-KRWDZBQOSA-N
XLogP1.47
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3678567
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[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate
CID 178172633
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 101232758
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 22871596
(2R)-2-[[2-[methyl(pyrazin-2-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 94798555
2-acetamido-3-phenylpropanamide;ethane
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benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate (CID 44724470) is benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is XDMXOAJLNYIXGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-23(20(26)27-14-16-10-6-3-7-11-16)13-18(24)22-17(19(21)25)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H2,21,25)(H,22,24)/t17-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 369.42 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 44724470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).