benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride

C21H25ClF2N2O4 — CID 18391674

IUPACbenzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H24F2N2O4.ClH/c22-21(23,19(27)17(24)13-15-7-3-1-4-8-15)20(28)25-12-11-18(26)29-14-16-9-5-2-6-10-16;/h1-10,17,19,27H,11-14,24H2,(H,25,28);1H/t17-,19+;/m0./s1
InChIKeyREKHMNIVIANACP-JUOYHRLASA-N
MW442.89 g/mol
LogP2.22
Rot. Bonds10

About benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride

benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride (PubChem CID 18391674) has the molecular formula C21H25ClF2N2O4 and a molecular weight of 442.89 g/mol. Its IUPAC name is benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride
PubChem CID18391674
Molecular FormulaC21H25ClF2N2O4
Molecular Weight442.89 g/mol
Exact Mass442.15
IUPAC Namebenzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H24F2N2O4.ClH/c22-21(23,19(27)17(24)13-15-7-3-1-4-8-15)20(28)25-12-11-18(26)29-14-16-9-5-2-6-10-16;/h1-10,17,19,27H,11-14,24H2,(H,25,28);1H/t17-,19+;/m0./s1
InChIKeyREKHMNIVIANACP-JUOYHRLASA-N
XLogP2.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride?
The IUPAC name of benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride (CID 18391674) is benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride?
The canonical SMILES for benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride is Cl.N[C@@H](Cc1ccccc1)[C@@H](O)C(F)(F)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride?
The InChIKey is REKHMNIVIANACP-JUOYHRLASA-N. The full InChI is InChI=1S/C21H24F2N2O4.ClH/c22-21(23,19(27)17(24)13-15-7-3-1-4-8-15)20(28)25-12-11-18(26)29-14-16-9-5-2-6-10-16;/h1-10,17,19,27H,11-14,24H2,(H,25,28);1H/t17-,19+;/m0./s1.
What are the key properties of benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride?
benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride has a molecular weight of 442.89 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 18391674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).