3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid

C14H20N2O4 — CID 64896095

IUPAC3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
SMILESCC(CCc1ccc(O)cc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(16-14(20)12(15)8-13(18)19)2-3-10-4-6-11(17)7-5-10/h4-7,9,12,17H,2-3,8,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyVAHFHIPTGLMYPO-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.63
Rot. Bonds7

About 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid

3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid (PubChem CID 64896095) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
PubChem CID64896095
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
SMILESCC(CCc1ccc(O)cc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(16-14(20)12(15)8-13(18)19)2-3-10-4-6-11(17)7-5-10/h4-7,9,12,17H,2-3,8,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyVAHFHIPTGLMYPO-UHFFFAOYSA-N
XLogP0.63
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
3-amino-N-[4-(4-hydroxyphenyl)butan-2-yl]-2-methylpropanamide
CID 55104650
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250712
3-amino-4-[[3-carboxy-1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134555905
3-amino-4-[[1-[[3-carboxy-1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253748
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
4-[4-(4-hydroxyphenyl)butan-2-ylamino]butanoic acid
CID 54920474

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid (CID 64896095) is 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid is CC(CCc1ccc(O)cc1)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid?
The InChIKey is VAHFHIPTGLMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(16-14(20)12(15)8-13(18)19)2-3-10-4-6-11(17)7-5-10/h4-7,9,12,17H,2-3,8,15H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid?
3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).