(3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide

C20H25N3O3S — CID 25353447

IUPAC(3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)C[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c1-3-23(14-19(25)21-13-17-10-7-11-27-17)20(26)12-18(22-15(2)24)16-8-5-4-6-9-16/h4-11,18H,3,12-14H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyCBDTXEGPLVDUQK-SFHVURJKSA-N
MW387.51 g/mol
LogP2.48
Rot. Bonds9

About (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide

(3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide (PubChem CID 25353447) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide
PubChem CID25353447
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide
SMILESCCN(CC(=O)NCc1cccs1)C(=O)C[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c1-3-23(14-19(25)21-13-17-10-7-11-27-17)20(26)12-18(22-15(2)24)16-8-5-4-6-9-16/h4-11,18H,3,12-14H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyCBDTXEGPLVDUQK-SFHVURJKSA-N
XLogP2.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide (CID 25353447) is (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide is CCN(CC(=O)NCc1cccs1)C(=O)C[C@H](NC(C)=O)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide?
The InChIKey is CBDTXEGPLVDUQK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-23(14-19(25)21-13-17-10-7-11-27-17)20(26)12-18(22-15(2)24)16-8-5-4-6-9-16/h4-11,18H,3,12-14H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide?
(3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide has a molecular weight of 387.51 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 25353447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).