(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid

C14H19NO5 — CID 104904437

IUPAC(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
SMILESCOCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-20-8-2-3-13(17)15-12(14(18)19)9-10-4-6-11(16)7-5-10/h4-7,12,16H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyBCTPHDVIDPTZIS-GFCCVEGCSA-N
MW281.31 g/mol
LogP0.93
Rot. Bonds8

About (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid (PubChem CID 104904437) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
PubChem CID104904437
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
SMILESCOCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-20-8-2-3-13(17)15-12(14(18)19)9-10-4-6-11(16)7-5-10/h4-7,12,16H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyBCTPHDVIDPTZIS-GFCCVEGCSA-N
XLogP0.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.93
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

(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 104905658
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid (CID 104904437) is (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid is COCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid?
The InChIKey is BCTPHDVIDPTZIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO5/c1-20-8-2-3-13(17)15-12(14(18)19)9-10-4-6-11(16)7-5-10/h4-7,12,16H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid is sourced from PubChem (CID 104904437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).