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

C16H19F3N2O3S — CID 68939684

IUPAC(2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESNC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NC(=O)Cc1ccccc1
InChIInChI=1S/C16H19F3N2O3S/c17-16(18,19)13(22)10-25-8-4-7-12(15(20)24)21-14(23)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,20,24)(H,21,23)/t12-/m0/s1
InChIKeyMRHNKNCCWIHLLJ-LBPRGKRZSA-N
MW376.40 g/mol
LogP1.84
Rot. Bonds10

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

(2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68939684) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68939684
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name(2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESNC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NC(=O)Cc1ccccc1
InChIInChI=1S/C16H19F3N2O3S/c17-16(18,19)13(22)10-25-8-4-7-12(15(20)24)21-14(23)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,20,24)(H,21,23)/t12-/m0/s1
InChIKeyMRHNKNCCWIHLLJ-LBPRGKRZSA-N
XLogP1.84
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
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-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68939684) is (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NC(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is MRHNKNCCWIHLLJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c17-16(18,19)13(22)10-25-8-4-7-12(15(20)24)21-14(23)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,20,24)(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 376.40 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68939684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).