[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C21H25N3O4 — CID 7617162

IUPAC[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-15(2)19(23-21(27)22-16-10-6-4-7-11-16)20(26)28-14-18(25)24(3)17-12-8-5-9-13-17/h4-13,15,19H,14H2,1-3H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyJDMCBOLDYNLJSC-IBGZPJMESA-N
MW383.45 g/mol
LogP3.04
Rot. Bonds7

About [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617162) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617162
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H25N3O4/c1-15(2)19(23-21(27)22-16-10-6-4-7-11-16)20(26)28-14-18(25)24(3)17-12-8-5-9-13-17/h4-13,15,19H,14H2,1-3H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyJDMCBOLDYNLJSC-IBGZPJMESA-N
XLogP3.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617261
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617061

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617162) is [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)N(C)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is JDMCBOLDYNLJSC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(2)19(23-21(27)22-16-10-6-4-7-11-16)20(26)28-14-18(25)24(3)17-12-8-5-9-13-17/h4-13,15,19H,14H2,1-3H3,(H2,22,23,27)/t19-/m0/s1.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 383.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).