2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid

C11H21NO3S — CID 115730558

IUPAC2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid
SMILESCSCC(C)C(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)5-12(6-10(13)14)11(15)9(3)7-16-4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyJCRGSTZZHSDTSZ-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.55
Rot. Bonds7

About 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid

2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 115730558) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid
PubChem CID115730558
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid
SMILESCSCC(C)C(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C11H21NO3S/c1-8(2)5-12(6-10(13)14)11(15)9(3)7-16-4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyJCRGSTZZHSDTSZ-UHFFFAOYSA-N
XLogP1.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
CID 115730572
2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
CID 62032636
2-[(2-methyl-3-methylsulfanylpropanoyl)-propan-2-ylamino]acetic acid
CID 119198355
2-[(3-cyclopentyl-2-methylpropanoyl)-(2-methylpropyl)amino]acetic acid
CID 119192685
2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid
CID 115909757
2-[cyclopropyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
CID 75428964
2-[3-methylbutanoyl(2-methylpropyl)amino]acetic acid
CID 62033717
2-[2-methylpropyl(2-methylsulfonylpropanoyl)amino]acetic acid
CID 115730555
2-[(2-methyl-3-methylsulfanylpropanoyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197161
2-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63645438
2-[(2-amino-2-oxoethyl)-[bis(2-methylpropyl)carbamoyl]amino]acetic acid
CID 107438124
S-methyl N,N-bis(2-methylpropyl)carbamothioate
CID 20780776

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid (CID 115730558) is 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid is CSCC(C)C(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is JCRGSTZZHSDTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)5-12(6-10(13)14)11(15)9(3)7-16-4/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid?
2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 247.36 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 115730558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).