(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C22H24FNO5 — CID 9491975

IUPAC(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H24FNO5/c1-13(2)20(24-21(26)15-5-8-18(23)9-6-15)22(27)29-12-17-11-16(14(3)25)7-10-19(17)28-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyJYUWXRCHUDTWAC-FQEVSTJZSA-N
MW401.43 g/mol
LogP3.53
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 9491975) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID9491975
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H24FNO5/c1-13(2)20(24-21(26)15-5-8-18(23)9-6-15)22(27)29-12-17-11-16(14(3)25)7-10-19(17)28-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyJYUWXRCHUDTWAC-FQEVSTJZSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568431
(5-acetyl-2-methoxyphenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 2121117
(5-fluoro-2-methoxyphenyl)methyl 2-benzamido-3-methylpentanoate
CID 42898534
(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9138527
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
2-(5-acetyl-2-methoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 30843339
(2-chloro-4-fluorophenyl)methyl (2S)-2-benzamido-3-methylbutanoate
CID 55925684
(5-acetyl-2-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 40582967
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985
N'-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-4-fluorobenzohydrazide
CID 7946052
1-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627011
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methylphenoxy)propanoate
CID 42903545

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 9491975) is (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is COc1ccc(C(C)=O)cc1COC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is JYUWXRCHUDTWAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-13(2)20(24-21(26)15-5-8-18(23)9-6-15)22(27)29-12-17-11-16(14(3)25)7-10-19(17)28-4/h5-11,13,20H,12H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 401.43 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9491975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).