4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C13H15NO6 — CID 95290073

IUPAC4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-10(13(19)20)14-11(16)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyZMLAEOWQOQIWJT-SNVBAGLBSA-N
MW281.26 g/mol
LogP0.37
Rot. Bonds7

About 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 95290073) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID95290073
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-10(13(19)20)14-11(16)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyZMLAEOWQOQIWJT-SNVBAGLBSA-N
XLogP0.37
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-3-(4-hydroxyphenyl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 30047489
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 95290073) is 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is ZMLAEOWQOQIWJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-10(13(19)20)14-11(16)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 95290073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).