methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate

C14H21F3N2O4 — CID 102117540

IUPACmethyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H21F3N2O4/c1-4-8(2)10(12(21)23-3)18-11(20)9-6-5-7-19(9)13(22)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,20)/t8-,9-,10-/m0/s1
InChIKeyZYBRZPYFDZUSCO-GUBZILKMSA-N
MW338.33 g/mol
LogP1.24
Rot. Bonds5

About methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate (PubChem CID 102117540) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate
PubChem CID102117540
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C14H21F3N2O4/c1-4-8(2)10(12(21)23-3)18-11(20)9-6-5-7-19(9)13(22)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,20)/t8-,9-,10-/m0/s1
InChIKeyZYBRZPYFDZUSCO-GUBZILKMSA-N
XLogP1.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diprotin A
CID 94701
2-[[1-(2-Amino-3-methyl-pentanoyl)pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoic acid
CID 3107
(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 11862120
(1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethylcarbamoyl}-ethylamino)-acetic acid tert-butyl ester
CID 73351639
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
Dimethyl 1-(trifluoroacetyl)-L-prolyl-L-aspartate
CID 176468681
Pyroglutamylleucine methyl ester
CID 13875150
D-Proline, 5-oxo-3-(trifluoromethyl)-, methyl ester, (3R)-
CID 121553219
Methyl trans-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 124706004
Trifluoroacetyl-l-valyl-l-valine methyl ester
CID 11759187
N-trifluoroacetyl-l-isoleucyl-l-leucine methyl ester
CID 129749621
N-trifluoroacetyl-l-leucyl-l-isoleucine methyl ester
CID 129749624

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate (CID 102117540) is methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The InChIKey is ZYBRZPYFDZUSCO-GUBZILKMSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-4-8(2)10(12(21)23-3)18-11(20)9-6-5-7-19(9)13(22)14(15,16)17/h8-10H,4-7H2,1-3H3,(H,18,20)/t8-,9-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate has a molecular weight of 338.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 102117540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).