2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid

C11H21NO3S — CID 115909757

IUPAC2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid
SMILESCSCCCC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C11H21NO3S/c1-9(2)7-12(8-11(14)15)10(13)5-4-6-16-3/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyBNYBCURJMPBHIB-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.70
Rot. Bonds8

About 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid

2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid (PubChem CID 115909757) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid
PubChem CID115909757
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid
SMILESCSCCCC(=O)N(CC(=O)O)CC(C)C
InChIInChI=1S/C11H21NO3S/c1-9(2)7-12(8-11(14)15)10(13)5-4-6-16-3/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyBNYBCURJMPBHIB-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(diethylamino)-5-oxopentanoyl]-(2-methylpropyl)amino]acetic acid
CID 119193017
2-[2-methylpropyl-(2-methylsulfanylacetyl)amino]acetic acid
CID 62032636
2-[2-methylpropyl(octanoyl)amino]acetic acid
CID 62032998
2-[2-methylpropyl-[4-(propan-2-ylamino)butanoyl]amino]acetic acid
CID 63064871
2-[2-methylpropyl-[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]acetic acid
CID 119193019
2-[3-methylbutanoyl(2-methylpropyl)amino]acetic acid
CID 62033717
2-[(2-methyl-3-methylsulfanylpropanoyl)-(2-methylpropyl)amino]acetic acid
CID 115730558
2-[2-methylpropyl(4-phenoxybutanoyl)amino]acetic acid
CID 62033173
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63072580
2-[4-(cyclopropanecarbonylamino)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119193420
2-[2-methylpropyl(4-thiophen-2-ylbutanoyl)amino]acetic acid
CID 55135864
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192768

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid (CID 115909757) is 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid is CSCCCC(=O)N(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid?
The InChIKey is BNYBCURJMPBHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9(2)7-12(8-11(14)15)10(13)5-4-6-16-3/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid?
2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid has a molecular weight of 247.36 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(4-methylsulfanylbutanoyl)amino]acetic acid is sourced from PubChem (CID 115909757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).