methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate

C20H31NO4S — CID 54390922

IUPACmethyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate
SMILESCCCCCON(C(=O)CCc1ccccc1)[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C20H31NO4S/c1-4-5-9-15-25-21(18(14-16-26-3)20(23)24-2)19(22)13-12-17-10-7-6-8-11-17/h6-8,10-11,18H,4-5,9,12-16H2,1-3H3/t18-/m0/s1
InChIKeyVGONTUGCDOXIGI-SFHVURJKSA-N
MW381.54 g/mol
LogP3.86
Rot. Bonds13

About methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate (PubChem CID 54390922) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate
PubChem CID54390922
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate
SMILESCCCCCON(C(=O)CCc1ccccc1)[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C20H31NO4S/c1-4-5-9-15-25-21(18(14-16-26-3)20(23)24-2)19(22)13-12-17-10-7-6-8-11-17/h6-8,10-11,18H,4-5,9,12-16H2,1-3H3/t18-/m0/s1
InChIKeyVGONTUGCDOXIGI-SFHVURJKSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
methyl (2S)-4-methylsulfanyl-2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]butanoate
CID 11772011
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
N,N-dihexyl-3-phenylpropanamide
CID 532921
ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate
CID 158064869
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
butyl acetate;4-phenylbutan-2-one
CID 174875943
1-phenylnonane-3,5-dione
CID 14763643
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate (CID 54390922) is methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate is CCCCCON(C(=O)CCc1ccccc1)[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate?
The InChIKey is VGONTUGCDOXIGI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-4-5-9-15-25-21(18(14-16-26-3)20(23)24-2)19(22)13-12-17-10-7-6-8-11-17/h6-8,10-11,18H,4-5,9,12-16H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate has a molecular weight of 381.54 g/mol, XLogP of 3.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[pentoxy(3-phenylpropanoyl)amino]butanoate is sourced from PubChem (CID 54390922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).