(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid

C11H21NO3S — CID 79010830

IUPAC(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
SMILESCCCCSCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-4-5-6-16-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKeyFMQMDPLEPBZOPZ-SNVBAGLBSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds8

About (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid

(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid (PubChem CID 79010830) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
PubChem CID79010830
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
SMILESCCCCSCC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-4-5-6-16-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t10-/m1/s1
InChIKeyFMQMDPLEPBZOPZ-SNVBAGLBSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2S)-2-[[2-(dodecylamino)acetyl]amino]-3-methylbutanoic acid
CID 91122441
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
CID 84557365
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid (CID 79010830) is (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid is CCCCSCC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is FMQMDPLEPBZOPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-5-6-16-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid?
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).