[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C21H25N3O4 — CID 7617252

IUPAC[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-15(2)19(24-21(27)23-17-11-7-4-8-12-17)20(26)28-14-18(25)22-13-16-9-5-3-6-10-16/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)(H2,23,24,27)/t19-/m1/s1
InChIKeyFGCNRXPFGJSWPN-LJQANCHMSA-N
MW383.45 g/mol
LogP2.69
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617252) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617252
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C21H25N3O4/c1-15(2)19(24-21(27)23-17-11-7-4-8-12-17)20(26)28-14-18(25)22-13-16-9-5-3-6-10-16/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)(H2,23,24,27)/t19-/m1/s1
InChIKeyFGCNRXPFGJSWPN-LJQANCHMSA-N
XLogP2.69
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616755
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616846
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617199
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616820
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617061
[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-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617252) is [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is FGCNRXPFGJSWPN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(2)19(24-21(27)23-17-11-7-4-8-12-17)20(26)28-14-18(25)22-13-16-9-5-3-6-10-16/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)(H2,23,24,27)/t19-/m1/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 383.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).