(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid

C8H14FNO3S — CID 172607861

IUPAC(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(F)CC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C8H14FNO3S/c1-8(2,9)3-6(11)10-5(4-14)7(12)13/h5,14H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyQQVFQXMDILJBIO-YFKPBYRVSA-N
MW223.27 g/mol
LogP0.62
Rot. Bonds5

About (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 172607861) has the molecular formula C8H14FNO3S and a molecular weight of 223.27 g/mol. Its IUPAC name is (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID172607861
Molecular FormulaC8H14FNO3S
Molecular Weight223.27 g/mol
Exact Mass223.07
IUPAC Name(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCC(C)(F)CC(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C8H14FNO3S/c1-8(2,9)3-6(11)10-5(4-14)7(12)13/h5,14H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyQQVFQXMDILJBIO-YFKPBYRVSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.62
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

(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
CID 22342009
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
(2R)-2-(oxaldehydoylamino)-3-sulfanylpropanoic acid
CID 140823878
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
CID 10563410
(2R)-2-(ethylcarbamoylamino)-3-sulfanylpropanoic acid
CID 23618356
(2S)-2-[(3-amino-3-methylbutanoyl)amino]pentanedioic acid
CID 64677368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid (CID 172607861) is (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid is CC(C)(F)CC(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is QQVFQXMDILJBIO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14FNO3S/c1-8(2,9)3-6(11)10-5(4-14)7(12)13/h5,14H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1.
What are the key properties of (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 223.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-fluoro-3-methylbutanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 172607861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).