(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide

C19H22F2N2O4 — CID 121480189

IUPAC(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide
SMILESCOc1cc(-c2ccccc2)ccc1CN[C@H](C(=O)NO)[C@](C)(O)C(F)F
InChIInChI=1S/C19H22F2N2O4/c1-19(25,18(20)21)16(17(24)23-26)22-11-14-9-8-13(10-15(14)27-2)12-6-4-3-5-7-12/h3-10,16,18,22,25-26H,11H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyACPYXSDJOWJLDL-APWZRJJASA-N
MW380.39 g/mol
LogP2.34
Rot. Bonds8

About (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide

(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide (PubChem CID 121480189) has the molecular formula C19H22F2N2O4 and a molecular weight of 380.39 g/mol. Its IUPAC name is (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide
PubChem CID121480189
Molecular FormulaC19H22F2N2O4
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide
SMILESCOc1cc(-c2ccccc2)ccc1CN[C@H](C(=O)NO)[C@](C)(O)C(F)F
InChIInChI=1S/C19H22F2N2O4/c1-19(25,18(20)21)16(17(24)23-26)22-11-14-9-8-13(10-15(14)27-2)12-6-4-3-5-7-12/h3-10,16,18,22,25-26H,11H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyACPYXSDJOWJLDL-APWZRJJASA-N
XLogP2.34
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
2-[[4-(4-chlorophenyl)-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 175174509
(2-methoxy-4-phenylphenyl)methanesulfinic acid
CID 174562997
4-[(2-methoxy-4-phenylphenyl)methylamino]-2-methylbenzamide
CID 100656156
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509709
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-1-phenylethanamine
CID 61227088
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052931
N'-(2-methoxy-5-phenylphenyl)-2-methylpropanehydrazide
CID 11471634
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(2-methoxyphenyl)methylamino]acetic acid
CID 19363172

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide?
The IUPAC name of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide (CID 121480189) is (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide.
What is the SMILES notation for (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide?
The canonical SMILES for (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide is COc1cc(-c2ccccc2)ccc1CN[C@H](C(=O)NO)[C@](C)(O)C(F)F.
What is the InChIKey of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide?
The InChIKey is ACPYXSDJOWJLDL-APWZRJJASA-N. The full InChI is InChI=1S/C19H22F2N2O4/c1-19(25,18(20)21)16(17(24)23-26)22-11-14-9-8-13(10-15(14)27-2)12-6-4-3-5-7-12/h3-10,16,18,22,25-26H,11H2,1-2H3,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide?
(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide has a molecular weight of 380.39 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide is sourced from PubChem (CID 121480189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).