[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate

C23H26N2O5 — CID 7571920

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O5/c1-15(2)13-21(27)25-19-11-9-17(10-12-19)20(26)14-30-23(29)16(3)24-22(28)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyOVDUYAFOVMOYDF-INIZCTEOSA-N
MW410.47 g/mol
LogP3.22
Rot. Bonds9

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate (PubChem CID 7571920) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
PubChem CID7571920
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O5/c1-15(2)13-21(27)25-19-11-9-17(10-12-19)20(26)14-30-23(29)16(3)24-22(28)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyOVDUYAFOVMOYDF-INIZCTEOSA-N
XLogP3.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55927240
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
4-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 47294536
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564557
[2-(4-acetamidophenyl)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885301
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983066
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
phenacyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884992
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927206
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate (CID 7571920) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The InChIKey is OVDUYAFOVMOYDF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15(2)13-21(27)25-19-11-9-17(10-12-19)20(26)14-30-23(29)16(3)24-22(28)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H,24,28)(H,25,27)/t16-/m0/s1.
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate has a molecular weight of 410.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).