(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide

C24H28FN3O4 — CID 121380769

IUPAC(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide
SMILESC[C@@H](N)C(=O)N[C@@H](Cc1ccc(CF)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1CO1
InChIInChI=1S/C24H28FN3O4/c1-15(26)23(30)28-20(12-17-7-9-18(13-25)10-8-17)24(31)27-19(22(29)21-14-32-21)11-16-5-3-2-4-6-16/h2-10,15,19-21H,11-14,26H2,1H3,(H,27,31)(H,28,30)/t15-,19+,20+,21?/m1/s1
InChIKeyNRRWPXRHAVGTEB-ZOTVYZACSA-N
MW441.50 g/mol
LogP1.23
Rot. Bonds11

About (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide

(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide (PubChem CID 121380769) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide
PubChem CID121380769
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide
SMILESC[C@@H](N)C(=O)N[C@@H](Cc1ccc(CF)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1CO1
InChIInChI=1S/C24H28FN3O4/c1-15(26)23(30)28-20(12-17-7-9-18(13-25)10-8-17)24(31)27-19(22(29)21-14-32-21)11-16-5-3-2-4-6-16/h2-10,15,19-21H,11-14,26H2,1H3,(H,27,31)(H,28,30)/t15-,19+,20+,21?/m1/s1
InChIKeyNRRWPXRHAVGTEB-ZOTVYZACSA-N
XLogP1.23
TPSA113.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide (CID 121380769) is (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide is C[C@@H](N)C(=O)N[C@@H](Cc1ccc(CF)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1CO1.
What is the InChIKey of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?
The InChIKey is NRRWPXRHAVGTEB-ZOTVYZACSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-15(26)23(30)28-20(12-17-7-9-18(13-25)10-8-17)24(31)27-19(22(29)21-14-32-21)11-16-5-3-2-4-6-16/h2-10,15,19-21H,11-14,26H2,1H3,(H,27,31)(H,28,30)/t15-,19+,20+,21?/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide?
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide has a molecular weight of 441.50 g/mol, XLogP of 1.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-[4-(fluoromethyl)phenyl]-N-[(2S)-1-(oxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 121380769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).