2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid

C10H20N2O3S — CID 63957312

IUPAC2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
SMILESCSCC(C)CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-7(6-16-3)4-11-10(15)12-5-8(2)9(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyJKCYRFOBPMRXEJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.01
Rot. Bonds7

About 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid

2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid (PubChem CID 63957312) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
PubChem CID63957312
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
SMILESCSCC(C)CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C10H20N2O3S/c1-7(6-16-3)4-11-10(15)12-5-8(2)9(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyJKCYRFOBPMRXEJ-UHFFFAOYSA-N
XLogP1.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]propanoic acid
CID 63966934
2-methyl-3-(2-methylsulfanylethylcarbamoylamino)propanoic acid
CID 63957265
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63957961
3-(ethylcarbamoylamino)-2-methylpropanoic acid
CID 62674990
2-[[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]acetyl]amino]acetic acid
CID 63957321
(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63960300
3-(2,3-dimethylbutylcarbamoylamino)-2-methylpropanoic acid
CID 64597206
2-[2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]ethoxy]acetic acid
CID 79463856
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63959006
2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
CID 79852021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid (CID 63957312) is 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid is CSCC(C)CNC(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
The InChIKey is JKCYRFOBPMRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-7(6-16-3)4-11-10(15)12-5-8(2)9(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid?
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid has a molecular weight of 248.35 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 63957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).