(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid

C10H13NO4 — CID 10081872

IUPAC(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)c(CO)c1)C(=O)O
InChIInChI=1S/C10H13NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m0/s1
InChIKeyRDBXZNZJKNWRCZ-QMMMGPOBSA-N
MW211.22 g/mol
LogP-0.16
Rot. Bonds4

About (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 10081872) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
PubChem CID10081872
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)c(CO)c1)C(=O)O
InChIInChI=1S/C10H13NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m0/s1
InChIKeyRDBXZNZJKNWRCZ-QMMMGPOBSA-N
XLogP-0.16
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3-(2-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 90660840
2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 90820561
(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
CID 70486042
(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;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid (CID 10081872) is (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(O)c(CO)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is RDBXZNZJKNWRCZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 10081872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).