[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C22H27N3O5 — CID 8575313

IUPAC[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C22H27N3O5/c1-15(20(26)24-13-12-16-8-10-18(29-2)11-9-16)30-21(27)19(25-22(23)28)14-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H3,23,25,28)/t15-,19-/m0/s1
InChIKeyRSDJYYIGKPCXBA-KXBFYZLASA-N
MW413.47 g/mol
LogP1.57
Rot. Bonds10

About [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8575313) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8575313
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1
InChIInChI=1S/C22H27N3O5/c1-15(20(26)24-13-12-16-8-10-18(29-2)11-9-16)30-21(27)19(25-22(23)28)14-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H3,23,25,28)/t15-,19-/m0/s1
InChIKeyRSDJYYIGKPCXBA-KXBFYZLASA-N
XLogP1.57
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575420
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 46619885
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955404
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
[(2R)-1-[2-[(4-methoxyphenyl)methylcarbamothioyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 35903882
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575384
3-amino-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119673161
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8575313) is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is COc1ccc(CCNC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1.
What is the InChIKey of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is RSDJYYIGKPCXBA-KXBFYZLASA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15(20(26)24-13-12-16-8-10-18(29-2)11-9-16)30-21(27)19(25-22(23)28)14-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,24,26)(H3,23,25,28)/t15-,19-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 413.47 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8575313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).