3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid

C14H20N2O5 — CID 61194452

IUPAC3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
SMILESCOCCCNC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-21-8-2-7-15-14(20)16-12(13(18)19)9-10-3-5-11(17)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyHSOCOXQHMLZGKJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.72
Rot. Bonds8

About 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid

3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid (PubChem CID 61194452) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
PubChem CID61194452
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
SMILESCOCCCNC(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-21-8-2-7-15-14(20)16-12(13(18)19)9-10-3-5-11(17)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyHSOCOXQHMLZGKJ-UHFFFAOYSA-N
XLogP0.72
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methoxypropylcarbamoylamino)-3-phenylpropanoic acid
CID 2001021
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222960
3-(4-hydroxyphenyl)-2-(2-methoxypropylcarbamoylamino)propanoic acid
CID 102699598
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905933
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197717
(2R)-2-(2-cyclopropylethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905935
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid (CID 61194452) is 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid is COCCCNC(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid?
The InChIKey is HSOCOXQHMLZGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-21-8-2-7-15-14(20)16-12(13(18)19)9-10-3-5-11(17)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid?
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 61194452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).