methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate

C17H23F3N2O4 — CID 101397777

IUPACmethyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O4/c1-10(2)9-13(16(24)26-4)22-15(23)14(17(18,19)20)21-11-5-7-12(25-3)8-6-11/h5-8,10,13-14,21H,9H2,1-4H3,(H,22,23)/t13-,14?/m0/s1
InChIKeyCGOOUFGUFWYVIX-LSLKUGRBSA-N
MW376.38 g/mol
LogP2.74
Rot. Bonds8

About methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate (PubChem CID 101397777) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate
PubChem CID101397777
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Namemethyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(Nc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O4/c1-10(2)9-13(16(24)26-4)22-15(23)14(17(18,19)20)21-11-5-7-12(25-3)8-6-11/h5-8,10,13-14,21H,9H2,1-4H3,(H,22,23)/t13-,14?/m0/s1
InChIKeyCGOOUFGUFWYVIX-LSLKUGRBSA-N
XLogP2.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-4-methylpentanoate
CID 14178708
methyl 2-[[2-[2-(4-methoxyanilino)-2-oxoethoxy]acetyl]amino]-4-methylpentanoate
CID 3943629
methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 126483001
methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
CID 8817915
(4R)-4-(4-methoxyanilino)-6-methylheptan-2-one
CID 11425205
2-(4-methoxyanilino)-3,5-dimethylhexanamide
CID 114200888
methyl (2R)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 51426599
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate
CID 101061953
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate (CID 101397777) is methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(Nc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate?
The InChIKey is CGOOUFGUFWYVIX-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c1-10(2)9-13(16(24)26-4)22-15(23)14(17(18,19)20)21-11-5-7-12(25-3)8-6-11/h5-8,10,13-14,21H,9H2,1-4H3,(H,22,23)/t13-,14?/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate has a molecular weight of 376.38 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[3,3,3-trifluoro-2-(4-methoxyanilino)propanoyl]amino]pentanoate is sourced from PubChem (CID 101397777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).