(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate

C11H13NO4 — CID 139196845

IUPAC(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate
SMILESC[C@H]([NH2+]Cc1ccc(C(=O)O)cc1)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7(10(13)14)12-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyKMPAANLBOWFSFJ-ZETCQYMHSA-N
MW223.23 g/mol
LogP-1.41
Rot. Bonds5

About (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate

(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate (PubChem CID 139196845) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate
PubChem CID139196845
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate
SMILESC[C@H]([NH2+]Cc1ccc(C(=O)O)cc1)C(=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7(10(13)14)12-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyKMPAANLBOWFSFJ-ZETCQYMHSA-N
XLogP-1.41
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane-1,1-diol;terephthalic acid
CID 68971815
4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
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(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
CID 6994932
(3R)-3-(benzylazaniumyl)butanoate
CID 7015141
tris(propane-1,2-diol);terephthalic acid
CID 70477156
4-(2-chloro-2-dimethylsilylethyl)benzoic acid
CID 174617054
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
terephthalic acid
CID 160582437
4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 66104160
(2S)-2-(benzylazaniumyl)pentanedioate
CID 86295075
4-ethylbenzoic acid;formaldehyde
CID 155718391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate?
The IUPAC name of (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate (CID 139196845) is (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate.
What is the SMILES notation for (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate?
The canonical SMILES for (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate is C[C@H]([NH2+]Cc1ccc(C(=O)O)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate?
The InChIKey is KMPAANLBOWFSFJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(10(13)14)12-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate?
(2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate has a molecular weight of 223.23 g/mol, XLogP of -1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-carboxyphenyl)methylazaniumyl]propanoate is sourced from PubChem (CID 139196845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).