(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate

C10H13NO3 — CID 40787377

IUPAC(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate
SMILESCc1cccc([C@H]([NH3+])[C@H](O)C(=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-6-3-2-4-7(5-6)8(11)9(12)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyALZYDSFTANAOHF-IUCAKERBSA-N
MW195.22 g/mol
LogP-1.61
Rot. Bonds3

About (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate

(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate (PubChem CID 40787377) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate.

Molecular Properties

Compound Name(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate
PubChem CID40787377
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate
SMILESCc1cccc([C@H]([NH3+])[C@H](O)C(=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-6-3-2-4-7(5-6)8(11)9(12)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyALZYDSFTANAOHF-IUCAKERBSA-N
XLogP-1.61
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-methylphenyl)propanoate
CID 86312552
sodium 2-(3-methylphenyl)propanoate
CID 23706698
2-(3-methylphenyl)-2-phenylsulfanylacetate
CID 57374541
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
CID 124705061
[(1S)-1-(3-methylphenyl)ethyl]azanium chloride
CID 155931226
1,1-bis(3-methylphenyl)propan-2-one;ethane
CID 145153760
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate?
The IUPAC name of (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate (CID 40787377) is (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate.
What is the SMILES notation for (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate?
The canonical SMILES for (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate is Cc1cccc([C@H]([NH3+])[C@H](O)C(=O)[O-])c1.
What is the InChIKey of (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate?
The InChIKey is ALZYDSFTANAOHF-IUCAKERBSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-3-2-4-7(5-6)8(11)9(12)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate?
(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate has a molecular weight of 195.22 g/mol, XLogP of -1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate is sourced from PubChem (CID 40787377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).