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

C22H27N3O5 — CID 7616846

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCOc1cccc(CNC(=O)COC(=O)[C@H](NC(=O)Nc2ccccc2)C(C)C)c1
InChIInChI=1S/C22H27N3O5/c1-15(2)20(25-22(28)24-17-9-5-4-6-10-17)21(27)30-14-19(26)23-13-16-8-7-11-18(12-16)29-3/h4-12,15,20H,13-14H2,1-3H3,(H,23,26)(H2,24,25,28)/t20-/m1/s1
InChIKeyMLBMTSHMYXYTGF-HXUWFJFHSA-N
MW413.47 g/mol
LogP2.70
Rot. Bonds9

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

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616846) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7616846
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCOc1cccc(CNC(=O)COC(=O)[C@H](NC(=O)Nc2ccccc2)C(C)C)c1
InChIInChI=1S/C22H27N3O5/c1-15(2)20(25-22(28)24-17-9-5-4-6-10-17)21(27)30-14-19(26)23-13-16-8-7-11-18(12-16)29-3/h4-12,15,20H,13-14H2,1-3H3,(H,23,26)(H2,24,25,28)/t20-/m1/s1
InChIKeyMLBMTSHMYXYTGF-HXUWFJFHSA-N
XLogP2.70
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616755
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617199
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[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-(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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616846) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is COc1cccc(CNC(=O)COC(=O)[C@H](NC(=O)Nc2ccccc2)C(C)C)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is MLBMTSHMYXYTGF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15(2)20(25-22(28)24-17-9-5-4-6-10-17)21(27)30-14-19(26)23-13-16-8-7-11-18(12-16)29-3/h4-12,15,20H,13-14H2,1-3H3,(H,23,26)(H2,24,25,28)/t20-/m1/s1.
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 413.47 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).