(2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C15H23F3N2O3S — CID 91265611

IUPAC(2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C15H23F3N2O3S/c1-10(21)20(11-5-2-3-6-11)12(14(19)23)7-4-8-24-9-13(22)15(16,17)18/h11-12H,2-9H2,1H3,(H2,19,23)/t12-/m0/s1
InChIKeyDMSDVHXRTMKQEB-LBPRGKRZSA-N
MW368.42 g/mol
LogP2.28
Rot. Bonds9

About (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 91265611) has the molecular formula C15H23F3N2O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID91265611
Molecular FormulaC15H23F3N2O3S
Molecular Weight368.42 g/mol
Exact Mass368.14
IUPAC Name(2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C15H23F3N2O3S/c1-10(21)20(11-5-2-3-6-11)12(14(19)23)7-4-8-24-9-13(22)15(16,17)18/h11-12H,2-9H2,1H3,(H2,19,23)/t12-/m0/s1
InChIKeyDMSDVHXRTMKQEB-LBPRGKRZSA-N
XLogP2.28
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 91265611) is (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is DMSDVHXRTMKQEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23F3N2O3S/c1-10(21)20(11-5-2-3-6-11)12(14(19)23)7-4-8-24-9-13(22)15(16,17)18/h11-12H,2-9H2,1H3,(H2,19,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 368.42 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 91265611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).