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

C22H28N4O4 — CID 7617215

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N4O4/c1-15(2)20(25-22(29)24-16-8-6-5-7-9-16)21(28)30-14-19(27)23-17-10-12-18(13-11-17)26(3)4/h5-13,15,20H,14H2,1-4H3,(H,23,27)(H2,24,25,29)/t20-/m0/s1
InChIKeyDBGMYLOEJNFKKS-FQEVSTJZSA-N
MW412.49 g/mol
LogP3.08
Rot. Bonds8

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

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617215) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617215
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N4O4/c1-15(2)20(25-22(29)24-16-8-6-5-7-9-16)21(28)30-14-19(27)23-17-10-12-18(13-11-17)26(3)4/h5-13,15,20H,14H2,1-4H3,(H,23,27)(H2,24,25,29)/t20-/m0/s1
InChIKeyDBGMYLOEJNFKKS-FQEVSTJZSA-N
XLogP3.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[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-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617162
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617233
[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
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617061
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617291

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617215) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is DBGMYLOEJNFKKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(2)20(25-22(29)24-16-8-6-5-7-9-16)21(28)30-14-19(27)23-17-10-12-18(13-11-17)26(3)4/h5-13,15,20H,14H2,1-4H3,(H,23,27)(H2,24,25,29)/t20-/m0/s1.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 412.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).