methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate

C17H26N2O3S — CID 3849240

IUPACmethyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
SMILESCOC(=O)C(CCSC)NC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21)
InChIKeyWTEFTFLGKQIRAL-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.60
Rot. Bonds9

About methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate

methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate (PubChem CID 3849240) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
PubChem CID3849240
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Namemethyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
SMILESCOC(=O)C(CCSC)NC(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21)
InChIKeyWTEFTFLGKQIRAL-UHFFFAOYSA-N
XLogP2.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl (2S)-2-[(2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2013447
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
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
CID 23278823
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
N-(4-methylsulfanylbutan-2-yl)-4-phenylbutan-2-amine
CID 115639050

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate (CID 3849240) is methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate is COC(=O)C(CCSC)NC(=O)NC(C)CCc1ccccc1.
What is the InChIKey of methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
The InChIKey is WTEFTFLGKQIRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13(9-10-14-7-5-4-6-8-14)18-17(21)19-15(11-12-23-3)16(20)22-2/h4-8,13,15H,9-12H2,1-3H3,(H2,18,19,21).
What are the key properties of methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate?
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate has a molecular weight of 338.47 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate is sourced from PubChem (CID 3849240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).