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

C13H18N2O4 — CID 55104944

IUPAC(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8(7-14)12(17)15-11(13(18)19)6-9-2-4-10(16)5-3-9/h2-5,8,11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1
InChIKeyRLIBOAAJQRHMDS-LYNSQETBSA-N
MW266.30 g/mol
LogP0.10
Rot. Bonds6

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

(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 55104944) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID55104944
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8(7-14)12(17)15-11(13(18)19)6-9-2-4-10(16)5-3-9/h2-5,8,11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1
InChIKeyRLIBOAAJQRHMDS-LYNSQETBSA-N
XLogP0.10
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 65227624
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103870708
(2R)-2-(2-aminopentanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 103870745
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492628
(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103929543
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234551
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 55104944) is (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is CC(CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is RLIBOAAJQRHMDS-LYNSQETBSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(7-14)12(17)15-11(13(18)19)6-9-2-4-10(16)5-3-9/h2-5,8,11,16H,6-7,14H2,1H3,(H,15,17)(H,18,19)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 55104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).