2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C10H16F3N3O4S — CID 79265059

IUPAC2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSCCC(NC(N)=O)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3N3O4S/c1-21-3-2-6(15-9(14)20)8(19)16(4-7(17)18)5-10(11,12)13/h6H,2-5H2,1H3,(H,17,18)(H3,14,15,20)
InChIKeyOJOBFKXPUSFGAR-UHFFFAOYSA-N
MW331.32 g/mol
LogP0.25
Rot. Bonds8

About 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265059) has the molecular formula C10H16F3N3O4S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265059
Molecular FormulaC10H16F3N3O4S
Molecular Weight331.32 g/mol
Exact Mass331.08
IUPAC Name2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCSCCC(NC(N)=O)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3N3O4S/c1-21-3-2-6(15-9(14)20)8(19)16(4-7(17)18)5-10(11,12)13/h6H,2-5H2,1H3,(H,17,18)(H3,14,15,20)
InChIKeyOJOBFKXPUSFGAR-UHFFFAOYSA-N
XLogP0.25
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

Methionylalanine
CID 14878381
L-Methionyl-L-alanine
CID 7009581
H-Met-gly-gly-OH
CID 7019095
H-Gly-met-gly-OH
CID 7021812
H-Met-Met-Ala-OH
CID 40496720
Met-Ala-Ala
CID 93531340
n-Acetylmethionylalanine
CID 54177449
N-Acetyl-L-methionylglycine
CID 15923255
Glycylalanylmethionylglycine
CID 171118114
2-[[(2S)-2-[(2-azaniumylacetyl)amino]-4-methylsulfanylbutanoyl]amino]acetate
CID 7021811
Met-Ala-Gly
CID 13876389
2-[[2-Amino-4-methylsulfanyl-2-(trifluoromethyl)butanoyl]amino]acetic acid
CID 53935583

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265059) is 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CSCCC(NC(N)=O)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is OJOBFKXPUSFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O4S/c1-21-3-2-6(15-9(14)20)8(19)16(4-7(17)18)5-10(11,12)13/h6H,2-5H2,1H3,(H,17,18)(H3,14,15,20).
What are the key properties of 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 331.32 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).