methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate

C23H25ClF3N3O4 — CID 170314990

IUPACmethyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF3N3O4/c1-22(2,3)18(30-19(31)13-8-9-16(28)15(24)11-13)20(32)29-17(21(33)34-4)12-6-5-7-14(10-12)23(25,26)27/h5-11,17-18H,28H2,1-4H3,(H,29,32)(H,30,31)/t17?,18-/m1/s1
InChIKeyNHKYGMZVHCCSSN-QRWMCTBCSA-N
MW499.92 g/mol
LogP4.12
Rot. Bonds6

About methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate

methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 170314990) has the molecular formula C23H25ClF3N3O4 and a molecular weight of 499.92 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID170314990
Molecular FormulaC23H25ClF3N3O4
Molecular Weight499.92 g/mol
Exact Mass499.15
IUPAC Namemethyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25ClF3N3O4/c1-22(2,3)18(30-19(31)13-8-9-16(28)15(24)11-13)20(32)29-17(21(33)34-4)12-6-5-7-14(10-12)23(25,26)27/h5-11,17-18H,28H2,1-4H3,(H,29,32)(H,30,31)/t17?,18-/m1/s1
InChIKeyNHKYGMZVHCCSSN-QRWMCTBCSA-N
XLogP4.12
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate (CID 170314990) is methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate is COC(=O)C(NC(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is NHKYGMZVHCCSSN-QRWMCTBCSA-N. The full InChI is InChI=1S/C23H25ClF3N3O4/c1-22(2,3)18(30-19(31)13-8-9-16(28)15(24)11-13)20(32)29-17(21(33)34-4)12-6-5-7-14(10-12)23(25,26)27/h5-11,17-18H,28H2,1-4H3,(H,29,32)(H,30,31)/t17?,18-/m1/s1.
What are the key properties of methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate?
methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 499.92 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 170314990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).