3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid

C11H14N2O3 — CID 87229715

IUPAC3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1/C(N)=N\O
InChIInChI=1S/C11H14N2O3/c1-7-6-8(3-5-10(14)15)2-4-9(7)11(12)13-16/h2,4,6,16H,3,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyKSXBGIYMJLJWNO-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.11
Rot. Bonds4

About 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid

3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid (PubChem CID 87229715) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid
PubChem CID87229715
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1/C(N)=N\O
InChIInChI=1S/C11H14N2O3/c1-7-6-8(3-5-10(14)15)2-4-9(7)11(12)13-16/h2,4,6,16H,3,5H2,1H3,(H2,12,13)(H,14,15)
InChIKeyKSXBGIYMJLJWNO-UHFFFAOYSA-N
XLogP1.11
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
tert-butyl 3-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 59377189
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
4-(4-ethylphenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277675
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
N'-hydroxy-2-methyl-4-phenylmethoxybenzenecarboximidamide
CID 81278044
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid (CID 87229715) is 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1/C(N)=N\O.
What is the InChIKey of 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid?
The InChIKey is KSXBGIYMJLJWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-6-8(3-5-10(14)15)2-4-9(7)11(12)13-16/h2,4,6,16H,3,5H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid?
3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 87229715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).