(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid

C11H15NO4 — CID 87632824

IUPAC(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid
SMILES[2H][C@@H](CCc1ccc(O)c(O)c1)C([2H])(N)C(=O)O
InChIInChI=1S/C11H15NO4/c12-8(11(15)16)3-1-2-7-4-5-9(13)10(14)6-7/h4-6,8,13-14H,1-3,12H2,(H,15,16)/i3D,8D/t3-,8?/m0/s1
InChIKeyPMMNPSZBLROCSD-QUPSQXPYSA-N
MW227.26 g/mol
LogP0.83
Rot. Bonds5

About (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid

(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid (PubChem CID 87632824) has the molecular formula C11H15NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid
PubChem CID87632824
Molecular FormulaC11H15NO4
Molecular Weight227.26 g/mol
Exact Mass227.11
IUPAC Name(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid
SMILES[2H][C@@H](CCc1ccc(O)c(O)c1)C([2H])(N)C(=O)O
InChIInChI=1S/C11H15NO4/c12-8(11(15)16)3-1-2-7-4-5-9(13)10(14)6-7/h4-6,8,13-14H,1-3,12H2,(H,15,16)/i3D,8D/t3-,8?/m0/s1
InChIKeyPMMNPSZBLROCSD-QUPSQXPYSA-N
XLogP0.83
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid
CID 118599343
methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
CID 119079249
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
CID 90477542
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
(2S)-2-amino-2,3,3-trideuterio-3-(4-hydroxyphenyl)propanoic acid
CID 169045187
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid?
The IUPAC name of (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid (CID 87632824) is (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid.
What is the SMILES notation for (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid?
The canonical SMILES for (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid is [2H][C@@H](CCc1ccc(O)c(O)c1)C([2H])(N)C(=O)O.
What is the InChIKey of (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid?
The InChIKey is PMMNPSZBLROCSD-QUPSQXPYSA-N. The full InChI is InChI=1S/C11H15NO4/c12-8(11(15)16)3-1-2-7-4-5-9(13)10(14)6-7/h4-6,8,13-14H,1-3,12H2,(H,15,16)/i3D,8D/t3-,8?/m0/s1.
What are the key properties of (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid?
(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid is sourced from PubChem (CID 87632824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).