methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate

C21H26N2O3 — CID 45141206

IUPACmethyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
SMILESCC[C@@](Cc1ccccc1)(NC(=O)N[C@H](C)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H26N2O3/c1-4-21(19(24)26-3,15-17-11-7-5-8-12-17)23-20(25)22-16(2)18-13-9-6-10-14-18/h5-14,16H,4,15H2,1-3H3,(H2,22,23,25)/t16-,21+/m1/s1
InChIKeyYKGVVZFTZOYPLC-IERDGZPVSA-N
MW354.45 g/mol
LogP3.61
Rot. Bonds7

About methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate

methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate (PubChem CID 45141206) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
PubChem CID45141206
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate
SMILESCC[C@@](Cc1ccccc1)(NC(=O)N[C@H](C)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H26N2O3/c1-4-21(19(24)26-3,15-17-11-7-5-8-12-17)23-20(25)22-16(2)18-13-9-6-10-14-18/h5-14,16H,4,15H2,1-3H3,(H2,22,23,25)/t16-,21+/m1/s1
InChIKeyYKGVVZFTZOYPLC-IERDGZPVSA-N
XLogP3.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 79008502
1-[(1S)-1-phenylethyl]-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 163139296
2-methyl-2-(1-phenylethylcarbamoylamino)pentanoic acid
CID 61187475
1-tert-butyl-3-[1-(4-ethylphenyl)ethyl]urea
CID 108896878
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
1-[1-(4-tert-butylphenyl)ethyl]-3-phenylmethoxyurea
CID 60561914
benzyl N-[(2R)-2-benzyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 10361691
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
2-ethyl-2-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 79815013

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
The IUPAC name of methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate (CID 45141206) is methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
The canonical SMILES for methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate is CC[C@@](Cc1ccccc1)(NC(=O)N[C@H](C)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
The InChIKey is YKGVVZFTZOYPLC-IERDGZPVSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-21(19(24)26-3,15-17-11-7-5-8-12-17)23-20(25)22-16(2)18-13-9-6-10-14-18/h5-14,16H,4,15H2,1-3H3,(H2,22,23,25)/t16-,21+/m1/s1.
What are the key properties of methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate?
methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate has a molecular weight of 354.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-2-[[(1R)-1-phenylethyl]carbamoylamino]butanoate is sourced from PubChem (CID 45141206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).