2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C18H27NO3S — CID 119243234

IUPAC2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCSC(C(=O)NCC(Cc1cccc(C)c1)C(=O)O)C(C)C
InChIInChI=1S/C18H27NO3S/c1-5-23-16(12(2)3)17(20)19-11-15(18(21)22)10-14-8-6-7-13(4)9-14/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyPINLEHUMSRIWFQ-UHFFFAOYSA-N
MW337.49 g/mol
LogP3.13
Rot. Bonds9

About 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119243234) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119243234
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCCSC(C(=O)NCC(Cc1cccc(C)c1)C(=O)O)C(C)C
InChIInChI=1S/C18H27NO3S/c1-5-23-16(12(2)3)17(20)19-11-15(18(21)22)10-14-8-6-7-13(4)9-14/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyPINLEHUMSRIWFQ-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
2-[[(2-butoxyacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243018
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242901
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120687688
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119243234) is 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is CCSC(C(=O)NCC(Cc1cccc(C)c1)C(=O)O)C(C)C.
What is the InChIKey of 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is PINLEHUMSRIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-5-23-16(12(2)3)17(20)19-11-15(18(21)22)10-14-8-6-7-13(4)9-14/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 337.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119243234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).