methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate

C17H26N2O3 — CID 664807

IUPACmethyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)NC(C)CCc1ccccc1)C(C)C
InChIInChI=1S/C17H26N2O3/c1-12(2)15(16(20)22-4)19-17(21)18-13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H2,18,19,21)/t13?,15-/m0/s1
InChIKeyKRWUPCIQJYNXJB-WUJWULDRSA-N
MW306.41 g/mol
LogP2.50
Rot. Bonds7

About methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate

methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate (PubChem CID 664807) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
PubChem CID664807
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)NC(C)CCc1ccccc1)C(C)C
InChIInChI=1S/C17H26N2O3/c1-12(2)15(16(20)22-4)19-17(21)18-13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H2,18,19,21)/t13?,15-/m0/s1
InChIKeyKRWUPCIQJYNXJB-WUJWULDRSA-N
XLogP2.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-methyl-2-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]pentanoate
CID 7692500
methyl 3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)pentanoate
CID 3637145
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate (CID 664807) is methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate is COC(=O)[C@@H](NC(=O)NC(C)CCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
The InChIKey is KRWUPCIQJYNXJB-WUJWULDRSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(2)15(16(20)22-4)19-17(21)18-13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3,(H2,18,19,21)/t13?,15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate has a molecular weight of 306.41 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate is sourced from PubChem (CID 664807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).