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

C27H38F2N2O4S — CID 58998859

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)CCS(=O)(=O)CCC(C)C)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C27H38F2N2O4S/c1-4-20-6-5-7-21(12-20)17-31-18-26(25(30)15-22-13-23(28)16-24(29)14-22)35-27(32)9-11-36(33,34)10-8-19(2)3/h5-7,12-14,16,19,25-26,31H,4,8-11,15,17-18,30H2,1-3H3/t25-,26+/m0/s1
InChIKeyKOJXNRAGGLLNOX-IZZNHLLZSA-N
MW524.67 g/mol
LogP3.95
Rot. Bonds15

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

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate (PubChem CID 58998859) has the molecular formula C27H38F2N2O4S and a molecular weight of 524.67 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
PubChem CID58998859
Molecular FormulaC27H38F2N2O4S
Molecular Weight524.67 g/mol
Exact Mass524.25
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
SMILESCCc1cccc(CNC[C@@H](OC(=O)CCS(=O)(=O)CCC(C)C)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C27H38F2N2O4S/c1-4-20-6-5-7-21(12-20)17-31-18-26(25(30)15-22-13-23(28)16-24(29)14-22)35-27(32)9-11-36(33,34)10-8-19(2)3/h5-7,12-14,16,19,25-26,31H,4,8-11,15,17-18,30H2,1-3H3/t25-,26+/m0/s1
InChIKeyKOJXNRAGGLLNOX-IZZNHLLZSA-N
XLogP3.95
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)butanoate
CID 69320776
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 69320709
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 5-pyrazol-1-ylpentanoate
CID 69317487
[(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] 5-anilino-5-oxopentanoate
CID 69320561
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
CID 69321700
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-methyl-5-(propan-2-ylcarbamoyl)benzoate
CID 154066627
[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] 3-butylsulfonyl-2-(phenylmethoxycarbonylamino)propanoate
CID 58998881
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
CID 69323634
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)-3-hydroxybenzoate
CID 69495778
[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride
CID 158190047

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate (CID 58998859) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate is CCc1cccc(CNC[C@@H](OC(=O)CCS(=O)(=O)CCC(C)C)[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] 3-(3-methylbutylsulfonyl)propanoate?
The InChIKey is KOJXNRAGGLLNOX-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H38F2N2O4S/c1-4-20-6-5-7-21(12-20)17-31-18-26(25(30)15-22-13-23(28)16-24(29)14-22)35-27(32)9-11-36(33,34)10-8-19(2)3/h5-7,12-14,16,19,25-26,31H,4,8-11,15,17-18,30H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate has a molecular weight of 524.67 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 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] 3-(3-methylbutylsulfonyl)propanoate is sourced from PubChem (CID 58998859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).