ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate

C16H23N3O3 — CID 86652566

IUPACethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)NC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23N3O3/c1-4-11-19(12-15(20)22-5-2)18-16(21)17-13(3)14-9-7-6-8-10-14/h4,6-10,13H,1,5,11-12H2,2-3H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyBIJZZNVKTQARJA-ZDUSSCGKSA-N
MW305.38 g/mol
LogP2.01
Rot. Bonds8

About ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate

ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate (PubChem CID 86652566) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate
PubChem CID86652566
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nameethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)NC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23N3O3/c1-4-11-19(12-15(20)22-5-2)18-16(21)17-13(3)14-9-7-6-8-10-14/h4,6-10,13H,1,5,11-12H2,2-3H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyBIJZZNVKTQARJA-ZDUSSCGKSA-N
XLogP2.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
ethyl (3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]butanoate
CID 11161693
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
3-[1-(4-phenylphenyl)ethyl]-1,1-bis(prop-2-enyl)urea
CID 112831836
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
2,3-dimethoxy-N,N'-bis(1-phenylethyl)butanediamide;2,3-dimethoxy-N,N'-bis(prop-2-enyl)butanediamide
CID 90979359

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate (CID 86652566) is ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)NC(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate?
The InChIKey is BIJZZNVKTQARJA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-11-19(12-15(20)22-5-2)18-16(21)17-13(3)14-9-7-6-8-10-14/h4,6-10,13H,1,5,11-12H2,2-3H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate?
ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate has a molecular weight of 305.38 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetate is sourced from PubChem (CID 86652566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).