(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid

C22H30F3N3O5 — CID 67774020

IUPAC(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@H](C=CC(=O)NC1CCCOC1)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3.C2HF3O2/c1-15(21)20(25)23-17(10-9-16-6-3-2-4-7-16)11-12-19(24)22-18-8-5-13-26-14-18;3-2(4,5)1(6)7/h2-4,6-7,11-12,15,17-18H,5,8-10,13-14,21H2,1H3,(H,22,24)(H,23,25);(H,6,7)/t15-,17-,18?;/m0./s1
InChIKeyQSBLPPSQKMOUBB-BJXIUANTSA-N
MW473.49 g/mol
LogP1.94
Rot. Bonds8

About (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67774020) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID67774020
Molecular FormulaC22H30F3N3O5
Molecular Weight473.49 g/mol
Exact Mass473.21
IUPAC Name(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@H](C=CC(=O)NC1CCCOC1)CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N3O3.C2HF3O2/c1-15(21)20(25)23-17(10-9-16-6-3-2-4-7-16)11-12-19(24)22-18-8-5-13-26-14-18;3-2(4,5)1(6)7/h2-4,6-7,11-12,15,17-18H,5,8-10,13-14,21H2,1H3,(H,22,24)(H,23,25);(H,6,7)/t15-,17-,18?;/m0./s1
InChIKeyQSBLPPSQKMOUBB-BJXIUANTSA-N
XLogP1.94
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (CID 67774020) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N[C@H](C=CC(=O)NC1CCCOC1)CCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is QSBLPPSQKMOUBB-BJXIUANTSA-N. The full InChI is InChI=1S/C20H29N3O3.C2HF3O2/c1-15(21)20(25)23-17(10-9-16-6-3-2-4-7-16)11-12-19(24)22-18-8-5-13-26-14-18;3-2(4,5)1(6)7/h2-4,6-7,11-12,15,17-18H,5,8-10,13-14,21H2,1H3,(H,22,24)(H,23,25);(H,6,7)/t15-,17-,18?;/m0./s1.
What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(oxan-3-yl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67774020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).