(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate

C13H20N2O6 — CID 22803212

IUPAC(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
SMILESC[C@@H](N)C(=O)N[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIInChI=1S/C13H18N2O5.H2O/c1-7(14)11(18)15-13(2,12(19)20)6-8-3-4-9(16)10(17)5-8;/h3-5,7,16-17H,6,14H2,1-2H3,(H,15,18)(H,19,20);1H2/t7-,13+;/m1./s1
InChIKeyDPMAWPLLTTZDAF-NZNXFSRSSA-N
MW300.31 g/mol
LogP-0.88
Rot. Bonds5

About (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate

(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate (PubChem CID 22803212) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
PubChem CID22803212
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
SMILESC[C@@H](N)C(=O)N[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIInChI=1S/C13H18N2O5.H2O/c1-7(14)11(18)15-13(2,12(19)20)6-8-3-4-9(16)10(17)5-8;/h3-5,7,16-17H,6,14H2,1-2H3,(H,15,18)(H,19,20);1H2/t7-,13+;/m1./s1
InChIKeyDPMAWPLLTTZDAF-NZNXFSRSSA-N
XLogP-0.88
TPSA164.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
CID 175403852
2-amino-N-[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]propanamide
CID 118878544
1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
CID 22814831
3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid
CID 58220227
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
CID 67576357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate?
The IUPAC name of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate (CID 22803212) is (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate.
What is the SMILES notation for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate?
The canonical SMILES for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate is C[C@@H](N)C(=O)N[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O.O.
What is the InChIKey of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate?
The InChIKey is DPMAWPLLTTZDAF-NZNXFSRSSA-N. The full InChI is InChI=1S/C13H18N2O5.H2O/c1-7(14)11(18)15-13(2,12(19)20)6-8-3-4-9(16)10(17)5-8;/h3-5,7,16-17H,6,14H2,1-2H3,(H,15,18)(H,19,20);1H2/t7-,13+;/m1./s1.
What are the key properties of (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate?
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate has a molecular weight of 300.31 g/mol, XLogP of -0.88, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate is sourced from PubChem (CID 22803212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).