[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate

C24H33F2N3O4S — CID 69320776

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)CCCNS(C)(=O)=O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H33F2N3O4S/c1-3-17-6-4-7-18(10-17)15-28-16-23(33-24(30)8-5-9-29-34(2,31)32)22(27)13-19-11-20(25)14-21(26)12-19/h4,6-7,10-12,14,22-23,28-29H,3,5,8-9,13,15-16,27H2,1-2H3/t22-,23+/m0/s1
InChIKeyGCPZUCHEKRKHLQ-XZOQPEGZSA-N
MW497.61 g/mol
LogP2.43
Rot. Bonds14

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate (PubChem CID 69320776) has the molecular formula C24H33F2N3O4S and a molecular weight of 497.61 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
PubChem CID69320776
Molecular FormulaC24H33F2N3O4S
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)CCCNS(C)(=O)=O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H33F2N3O4S/c1-3-17-6-4-7-18(10-17)15-28-16-23(33-24(30)8-5-9-29-34(2,31)32)22(27)13-19-11-20(25)14-21(26)12-19/h4,6-7,10-12,14,22-23,28-29H,3,5,8-9,13,15-16,27H2,1-2H3/t22-,23+/m0/s1
InChIKeyGCPZUCHEKRKHLQ-XZOQPEGZSA-N
XLogP2.43
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-anilino-5-oxopentanoate
CID 69320561
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
CID 58998859
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
CID 69317487
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
CID 69320622
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-(methylcarbamoylamino)-4-oxooctanoate
CID 154066406
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 140519223
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate (CID 69320776) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate is CCc1cccc(CNC[C@@H](OC(=O)CCCNS(C)(=O)=O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate?
The InChIKey is GCPZUCHEKRKHLQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H33F2N3O4S/c1-3-17-6-4-7-18(10-17)15-28-16-23(33-24(30)8-5-9-29-34(2,31)32)22(27)13-19-11-20(25)14-21(26)12-19/h4,6-7,10-12,14,22-23,28-29H,3,5,8-9,13,15-16,27H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate has a molecular weight of 497.61 g/mol, XLogP of 2.43, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate is sourced from PubChem (CID 69320776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).