4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid

C18H21N3O4 — CID 122013493

IUPAC4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC(Cn1ccccc1=O)c1ccccc1
InChIInChI=1S/C18H21N3O4/c22-16-9-4-5-12-21(16)13-15(14-7-2-1-3-8-14)20-18(25)19-11-6-10-17(23)24/h1-5,7-9,12,15H,6,10-11,13H2,(H,23,24)(H2,19,20,25)
InChIKeyNMHHGYOUOIWSFI-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.75
Rot. Bonds8

About 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid

4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid (PubChem CID 122013493) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid
PubChem CID122013493
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC(Cn1ccccc1=O)c1ccccc1
InChIInChI=1S/C18H21N3O4/c22-16-9-4-5-12-21(16)13-15(14-7-2-1-3-8-14)20-18(25)19-11-6-10-17(23)24/h1-5,7-9,12,15H,6,10-11,13H2,(H,23,24)(H2,19,20,25)
InChIKeyNMHHGYOUOIWSFI-UHFFFAOYSA-N
XLogP1.75
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
N-[(1R)-2-(2-oxo-1-pyridinyl)-1-phenylethyl]furan-3-carboxamide
CID 100735320
4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
CID 62273317
1-[(2S)-2-hydroxy-2-phenylethyl]pyridin-2-one
CID 36689704
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
1-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(3-phenylpropyl)urea
CID 90625123
cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122066942
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
N-[(1S)-2-(2-oxo-1-pyridinyl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 124875352
3-methyl-N-[(1S)-2-(2-oxo-1-pyridinyl)-1-phenylethyl]furan-2-carboxamide
CID 124847738
1-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
CID 146132758
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid (CID 122013493) is 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC(Cn1ccccc1=O)c1ccccc1.
What is the InChIKey of 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid?
The InChIKey is NMHHGYOUOIWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-16-9-4-5-12-21(16)13-15(14-7-2-1-3-8-14)20-18(25)19-11-6-10-17(23)24/h1-5,7-9,12,15H,6,10-11,13H2,(H,23,24)(H2,19,20,25).
What are the key properties of 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid?
4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid has a molecular weight of 343.38 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122013493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).