N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid

C13H19F3N4O4S — CID 69413220

IUPACN-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCSC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O2S.C2HF3O2/c1-8(16)14-7-18-6-10(13)11(17)15-4-2-3-9(15)5-12;3-2(4,5)1(6)7/h9-10H,2-4,6-7,13H2,1H3,(H,14,16);(H,6,7)/t9-,10-;/m0./s1
InChIKeyMPXXQEZJDHVRPQ-IYPAPVHQSA-N
MW384.38 g/mol
LogP0.29
Rot. Bonds5

About N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid

N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 69413220) has the molecular formula C13H19F3N4O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID69413220
Molecular FormulaC13H19F3N4O4S
Molecular Weight384.38 g/mol
Exact Mass384.11
IUPAC NameN-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)NCSC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H18N4O2S.C2HF3O2/c1-8(16)14-7-18-6-10(13)11(17)15-4-2-3-9(15)5-12;3-2(4,5)1(6)7/h9-10H,2-4,6-7,13H2,1H3,(H,14,16);(H,6,7)/t9-,10-;/m0./s1
InChIKeyMPXXQEZJDHVRPQ-IYPAPVHQSA-N
XLogP0.29
TPSA136.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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trans-methyl (1S,2S)-2-[(1S)-1-amino-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]cyclopropane-1-carboxylate
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1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12002536
1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
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1-[2,3-bis(methylamino)propanoyl]pyrrolidine-2-carbonitrile
CID 58719540
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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid (CID 69413220) is N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)NCSC[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MPXXQEZJDHVRPQ-IYPAPVHQSA-N. The full InChI is InChI=1S/C11H18N4O2S.C2HF3O2/c1-8(16)14-7-18-6-10(13)11(17)15-4-2-3-9(15)5-12;3-2(4,5)1(6)7/h9-10H,2-4,6-7,13H2,1H3,(H,14,16);(H,6,7)/t9-,10-;/m0./s1.
What are the key properties of N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid?
N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 384.38 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69413220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).