(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C14H20N2O4 — CID 103870708

IUPAC(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-3-11(15)13(18)16-12(14(19)20)8-9-4-6-10(17)7-5-9/h4-7,11-12,17H,2-3,8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyFWUBCQXKMYRUOW-NEPJUHHUSA-N
MW280.32 g/mol
LogP0.63
Rot. Bonds7

About (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 103870708) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID103870708
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-3-11(15)13(18)16-12(14(19)20)8-9-4-6-10(17)7-5-9/h4-7,11-12,17H,2-3,8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyFWUBCQXKMYRUOW-NEPJUHHUSA-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

(2R)-2-(2-aminopentanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 103870745
(2R)-2-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 103869019
(4S)-4-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid;N-ethylethanamine
CID 122173587
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14600566
2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18218199
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18484332
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 104905658
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 103870708) is (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is FWUBCQXKMYRUOW-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-3-11(15)13(18)16-12(14(19)20)8-9-4-6-10(17)7-5-9/h4-7,11-12,17H,2-3,8,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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 (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 103870708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).