(phenylcarbamoylamino) 2-phenylbutanoate

C17H18N2O3 — CID 87787632

IUPAC(phenylcarbamoylamino) 2-phenylbutanoate
SMILESCCC(C(=O)ONC(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-2-15(13-9-5-3-6-10-13)16(20)22-19-17(21)18-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H2,18,19,21)
InChIKeyJRHKKBITAUQLET-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.46
Rot. Bonds4

About (phenylcarbamoylamino) 2-phenylbutanoate

(phenylcarbamoylamino) 2-phenylbutanoate (PubChem CID 87787632) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (phenylcarbamoylamino) 2-phenylbutanoate.

Molecular Properties

Compound Name(phenylcarbamoylamino) 2-phenylbutanoate
PubChem CID87787632
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(phenylcarbamoylamino) 2-phenylbutanoate
SMILESCCC(C(=O)ONC(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-2-15(13-9-5-3-6-10-13)16(20)22-19-17(21)18-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H2,18,19,21)
InChIKeyJRHKKBITAUQLET-UHFFFAOYSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
amino 2-phenylbutanoate
CID 21430295
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7810977
carbonochloridoyl 2-phenylbutanoate
CID 88710388
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 2-phenylbutanoate
CID 55467847
2-methylbutyl 2-phenylbutanoate
CID 129279414
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4649924
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686

Frequently Asked Questions

What is the IUPAC name of (phenylcarbamoylamino) 2-phenylbutanoate?
The IUPAC name of (phenylcarbamoylamino) 2-phenylbutanoate (CID 87787632) is (phenylcarbamoylamino) 2-phenylbutanoate.
What is the SMILES notation for (phenylcarbamoylamino) 2-phenylbutanoate?
The canonical SMILES for (phenylcarbamoylamino) 2-phenylbutanoate is CCC(C(=O)ONC(=O)Nc1ccccc1)c1ccccc1.
What is the InChIKey of (phenylcarbamoylamino) 2-phenylbutanoate?
The InChIKey is JRHKKBITAUQLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-15(13-9-5-3-6-10-13)16(20)22-19-17(21)18-14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H2,18,19,21).
What are the key properties of (phenylcarbamoylamino) 2-phenylbutanoate?
(phenylcarbamoylamino) 2-phenylbutanoate has a molecular weight of 298.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (phenylcarbamoylamino) 2-phenylbutanoate is sourced from PubChem (CID 87787632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).