(2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid

C11H18F3NO3S — CID 57303367

IUPAC(2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(CS)CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO3S/c1-6(2)3-8(10(17)18)15-9(16)7(5-19)4-11(12,13)14/h6-8,19H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyPBCREQCLEXYXMW-MQWKRIRWSA-N
MW301.33 g/mol
LogP2.10
Rot. Bonds7

About (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid (PubChem CID 57303367) has the molecular formula C11H18F3NO3S and a molecular weight of 301.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid
PubChem CID57303367
Molecular FormulaC11H18F3NO3S
Molecular Weight301.33 g/mol
Exact Mass301.10
IUPAC Name(2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(CS)CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H18F3NO3S/c1-6(2)3-8(10(17)18)15-9(16)7(5-19)4-11(12,13)14/h6-8,19H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyPBCREQCLEXYXMW-MQWKRIRWSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Leucylcysteine
CID 18218221
(2S)-2-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]propanoic acid
CID 44446954
(R)-2-(2-Mercaptomethyl-pentanoylamino)-4-methylsulfanyl-butyric acid
CID 44461013
(2S)-3-methyl-2-(3-sulfanylpropanoylamino)butanoic acid
CID 44317115
Met-Leu
CID 3425788
Cysteinyl-Isoleucine
CID 18218197
Cysteylleucine
CID 19851048
Methionylleucine
CID 444206
N-(2-Mercapto-1-oxopropyl)-L-valine
CID 22799798
2-Acetamido-3-methyl-3-sulfanylpentanoic acid
CID 246727
n-(Trifluoroacetyl)leucine
CID 287221
l-Isoleucine, N-trifluoroacetyl-
CID 328217

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid (CID 57303367) is (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)C(CS)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid?
The InChIKey is PBCREQCLEXYXMW-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H18F3NO3S/c1-6(2)3-8(10(17)18)15-9(16)7(5-19)4-11(12,13)14/h6-8,19H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid has a molecular weight of 301.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4,4,4-trifluoro-2-(sulfanylmethyl)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 57303367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).