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

C11H19NO3S — CID 115730572

IUPAC2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
SMILESCSCC(C)C(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C11H19NO3S/c1-8(7-16-2)11(15)12(6-10(13)14)5-9-3-4-9/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyJMFPSHKEZZRWET-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.31
Rot. Bonds7

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

2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid (PubChem CID 115730572) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
PubChem CID115730572
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
SMILESCSCC(C)C(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C11H19NO3S/c1-8(7-16-2)11(15)12(6-10(13)14)5-9-3-4-9/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyJMFPSHKEZZRWET-UHFFFAOYSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl(2-methylbutanoyl)amino]acetic acid
CID 43655102
2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid
CID 115730558
2-[cyclopropyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid
CID 75428964
2-[[(2S)-2-aminobutanoyl]-(cyclopropylmethyl)amino]acetic acid
CID 79022935
2-[(2-acetamido-3-methylbutanoyl)-(cyclopropylmethyl)amino]acetic acid
CID 43655374
2-[[(2S)-2-aminopentanoyl]-(cyclopropylmethyl)amino]acetic acid
CID 103869519
2-[cyclopropylmethyl-[methyl(2-methylsulfanylethyl)carbamoyl]amino]acetic acid
CID 112662552
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-[cyclopropylmethyl-[ethyl(propan-2-yl)carbamoyl]amino]acetic acid
CID 43656094
2-[cyclopropylmethyl-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]amino]acetic acid
CID 65048420
2-[cyclopropylmethyl-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]amino]acetic acid
CID 54959971

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid (CID 115730572) is 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid is CSCC(C)C(=O)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid?
The InChIKey is JMFPSHKEZZRWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(7-16-2)11(15)12(6-10(13)14)5-9-3-4-9/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid?
2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid has a molecular weight of 245.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-(2-methyl-3-methylsulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 115730572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).