sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride

C9H12NNaO5 — CID 173371497

IUPACsodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
SMILESN[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1.[H-].[Na+]
InChIInChI=1S/C9H11NO5.Na.H/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;;/h1-3,7-8,11-13H,10H2,(H,14,15);;/q;+1;-1/t7-,8-;;/m0../s1
InChIKeyBRMJMDMCFBFZKJ-FOMWZSOGSA-N
MW237.19 g/mol
LogP-3.34
Rot. Bonds3

About sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride

sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride (PubChem CID 173371497) has the molecular formula C9H12NNaO5 and a molecular weight of 237.19 g/mol. Its IUPAC name is sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride.

Molecular Properties

Compound Namesodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
PubChem CID173371497
Molecular FormulaC9H12NNaO5
Molecular Weight237.19 g/mol
Exact Mass237.06
IUPAC Namesodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
SMILESN[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1.[H-].[Na+]
InChIInChI=1S/C9H11NO5.Na.H/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;;/h1-3,7-8,11-13H,10H2,(H,14,15);;/q;+1;-1/t7-,8-;;/m0../s1
InChIKeyBRMJMDMCFBFZKJ-FOMWZSOGSA-N
XLogP-3.34
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 5-3.34
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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide
CID 18609847
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-N,N-dimethylpropanamide
CID 76683329
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
2-amino-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 66205949
(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351136
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
CID 81155550
2-amino-3-hydroxy-3-(4-phenylphenyl)propanoic acid
CID 66207160
2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 66205536

Frequently Asked Questions

What is the IUPAC name of sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride?
The IUPAC name of sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride (CID 173371497) is sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride.
What is the SMILES notation for sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride?
The canonical SMILES for sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride is N[C@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1.[H-].[Na+].
What is the InChIKey of sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride?
The InChIKey is BRMJMDMCFBFZKJ-FOMWZSOGSA-N. The full InChI is InChI=1S/C9H11NO5.Na.H/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;;/h1-3,7-8,11-13H,10H2,(H,14,15);;/q;+1;-1/t7-,8-;;/m0../s1.
What are the key properties of sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride?
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride has a molecular weight of 237.19 g/mol, XLogP of -3.34, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride is sourced from PubChem (CID 173371497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).