4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid

C14H19N3O4 — CID 143109073

IUPAC4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid
SMILESN/C(=N\Cc1ccccc1)NC(CCC(=O)O)C(=O)CO
InChIInChI=1S/C14H19N3O4/c15-14(16-8-10-4-2-1-3-5-10)17-11(12(19)9-18)6-7-13(20)21/h1-5,11,18H,6-9H2,(H,20,21)(H3,15,16,17)
InChIKeyUVPFGJFXDQVZQA-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.11
Rot. Bonds8

About 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid

4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid (PubChem CID 143109073) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid.

Molecular Properties

Compound Name4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid
PubChem CID143109073
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid
SMILESN/C(=N\Cc1ccccc1)NC(CCC(=O)O)C(=O)CO
InChIInChI=1S/C14H19N3O4/c15-14(16-8-10-4-2-1-3-5-10)17-11(12(19)9-18)6-7-13(20)21/h1-5,11,18H,6-9H2,(H,20,21)(H3,15,16,17)
InChIKeyUVPFGJFXDQVZQA-UHFFFAOYSA-N
XLogP-0.11
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
N'-benzyl-2-hydroxyethanimidamide
CID 90668671
2-benzyl-1-(4-methoxybutan-2-yl)guanidine
CID 130557096
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840
2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine
CID 130557169
2-benzyl-1-phenylguanidine
CID 12910062
2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 11173441
2-benzyl-1-iodoguanidine;sulfuric acid
CID 88653570
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
2-benzyl-1-[(1R)-1-thiophen-2-ylethyl]guanidine
CID 130567874
2-benzyl-1-(1-thiophen-2-ylethyl)guanidine
CID 130158185

Frequently Asked Questions

What is the IUPAC name of 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid?
The IUPAC name of 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid (CID 143109073) is 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid.
What is the SMILES notation for 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid?
The canonical SMILES for 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid is N/C(=N\Cc1ccccc1)NC(CCC(=O)O)C(=O)CO.
What is the InChIKey of 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid?
The InChIKey is UVPFGJFXDQVZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-14(16-8-10-4-2-1-3-5-10)17-11(12(19)9-18)6-7-13(20)21/h1-5,11,18H,6-9H2,(H,20,21)(H3,15,16,17).
What are the key properties of 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid?
4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid has a molecular weight of 293.32 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N'-benzylcarbamimidoyl)amino]-6-hydroxy-5-oxohexanoic acid is sourced from PubChem (CID 143109073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).