2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid

C9H17NO3S — CID 62032636

IUPAC2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
SMILESCSCC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO3S/c1-7(2)4-10(5-9(12)13)8(11)6-14-3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQYXXIKJXYKHKMI-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.92
Rot. Bonds6

About 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid

2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid (PubChem CID 62032636) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
PubChem CID62032636
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
SMILESCSCC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C9H17NO3S/c1-7(2)4-10(5-9(12)13)8(11)6-14-3/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyQYXXIKJXYKHKMI-UHFFFAOYSA-N
XLogP0.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid
CID 115909757
2-[3-methylbutanoyl(2-methylpropyl)amino]acetic acid
CID 62033717
2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid
CID 115730558
2-[[2-[[2-[[2-[acetyl(aminomethyl)amino]acetyl]-(2-methylpropyl)amino]acetyl]-(aminomethyl)amino]acetyl]-(aminomethyl)amino]acetic acid
CID 118650049
2-[[5-(diethylamino)-5-oxopentanoyl]-(2-methylpropyl)amino]acetic acid
CID 119193017
2-[[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63645438
2-[2-methylpropyl(octanoyl)amino]acetic acid
CID 62032998
2-[2-methylpropyl-[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 62034269
2-[2-methylpropyl-[4-(propan-2-ylamino)butanoyl]amino]acetic acid
CID 63064871
2-[2-methylpropyl-(2-propylsulfonylacetyl)amino]acetic acid
CID 119192819
2-[(4-acetylpiperazine-1-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 63065252
2-[2-methylpropyl-[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]acetic acid
CID 119193019

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid (CID 62032636) is 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid is CSCC(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
The InChIKey is QYXXIKJXYKHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-7(2)4-10(5-9(12)13)8(11)6-14-3/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid?
2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid has a molecular weight of 219.31 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid is sourced from PubChem (CID 62032636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).