[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C22H25N3O5 — CID 7617307

IUPAC[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O5/c1-14(2)20(25-22(29)24-17-7-5-4-6-8-17)21(28)30-13-19(27)23-18-11-9-16(10-12-18)15(3)26/h4-12,14,20H,13H2,1-3H3,(H,23,27)(H2,24,25,29)/t20-/m0/s1
InChIKeyZPMISKLTQPGGOY-FQEVSTJZSA-N
MW411.46 g/mol
LogP3.22
Rot. Bonds8

About [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617307) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617307
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O5/c1-14(2)20(25-22(29)24-17-7-5-4-6-8-17)21(28)30-13-19(27)23-18-11-9-16(10-12-18)15(3)26/h4-12,14,20H,13H2,1-3H3,(H,23,27)(H2,24,25,29)/t20-/m0/s1
InChIKeyZPMISKLTQPGGOY-FQEVSTJZSA-N
XLogP3.22
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate with MolForge

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617233
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575628
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617307) is [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(=O)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is ZPMISKLTQPGGOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(2)20(25-22(29)24-17-7-5-4-6-8-17)21(28)30-13-19(27)23-18-11-9-16(10-12-18)15(3)26/h4-12,14,20H,13H2,1-3H3,(H,23,27)(H2,24,25,29)/t20-/m0/s1.
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 411.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).