methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate

C13H19N3O3 — CID 43786771

IUPACmethyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H19N3O3/c1-8(15-9(2)12(17)19-3)10-4-6-11(7-5-10)16-13(14)18/h4-9,15H,1-3H3,(H3,14,16,18)/t8?,9-/m0/s1
InChIKeyOPJRMZPPPYIKQO-GKAPJAKFSA-N
MW265.31 g/mol
LogP1.39
Rot. Bonds5

About methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate

methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate (PubChem CID 43786771) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate
PubChem CID43786771
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H19N3O3/c1-8(15-9(2)12(17)19-3)10-4-6-11(7-5-10)16-13(14)18/h4-9,15H,1-3H3,(H3,14,16,18)/t8?,9-/m0/s1
InChIKeyOPJRMZPPPYIKQO-GKAPJAKFSA-N
XLogP1.39
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[1-(methoxyamino)ethyl]phenyl]urea
CID 82706415
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016
[4-[1-(1-pyridin-4-ylethylamino)ethyl]phenyl]urea
CID 43750014
[4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]phenyl]urea
CID 65312424
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
[4-[1-(pent-4-yn-2-ylamino)ethyl]phenyl]urea
CID 115725242
[4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]phenyl]urea
CID 81392080
[4-[1-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]ethyl]phenyl]urea
CID 43792044
[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
CID 115725626

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate?
The IUPAC name of methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate (CID 43786771) is methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate is COC(=O)[C@H](C)NC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate?
The InChIKey is OPJRMZPPPYIKQO-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(15-9(2)12(17)19-3)10-4-6-11(7-5-10)16-13(14)18/h4-9,15H,1-3H3,(H3,14,16,18)/t8?,9-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate?
methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[4-(carbamoylamino)phenyl]ethylamino]propanoate is sourced from PubChem (CID 43786771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).