ethyl 4-(carbamoylamino)-3-phenylbutanoate

C13H18N2O3 — CID 174939908

IUPACethyl 4-(carbamoylamino)-3-phenylbutanoate
SMILESCCOC(=O)CC(CNC(N)=O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-18-12(16)8-11(9-15-13(14)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H3,14,15,17)
InChIKeyXRVPYOXBNQWDEA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.39
Rot. Bonds6

About ethyl 4-(carbamoylamino)-3-phenylbutanoate

ethyl 4-(carbamoylamino)-3-phenylbutanoate (PubChem CID 174939908) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 4-(carbamoylamino)-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(carbamoylamino)-3-phenylbutanoate
PubChem CID174939908
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 4-(carbamoylamino)-3-phenylbutanoate
SMILESCCOC(=O)CC(CNC(N)=O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-2-18-12(16)8-11(9-15-13(14)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H3,14,15,17)
InChIKeyXRVPYOXBNQWDEA-UHFFFAOYSA-N
XLogP1.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylbutylurea
CID 137320233
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 2-[(2-hydroxy-2-phenylethyl)amino]acetate
CID 43393105
ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
CID 54223800
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(carbamoylamino)-3-phenylbutanoate?
The IUPAC name of ethyl 4-(carbamoylamino)-3-phenylbutanoate (CID 174939908) is ethyl 4-(carbamoylamino)-3-phenylbutanoate.
What is the SMILES notation for ethyl 4-(carbamoylamino)-3-phenylbutanoate?
The canonical SMILES for ethyl 4-(carbamoylamino)-3-phenylbutanoate is CCOC(=O)CC(CNC(N)=O)c1ccccc1.
What is the InChIKey of ethyl 4-(carbamoylamino)-3-phenylbutanoate?
The InChIKey is XRVPYOXBNQWDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-12(16)8-11(9-15-13(14)17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H3,14,15,17).
What are the key properties of ethyl 4-(carbamoylamino)-3-phenylbutanoate?
ethyl 4-(carbamoylamino)-3-phenylbutanoate has a molecular weight of 250.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(carbamoylamino)-3-phenylbutanoate is sourced from PubChem (CID 174939908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).