(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid

C11H16N2O5S — CID 174575948

IUPAC(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid
SMILESCC(N)(OS(=O)O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H16N2O5S/c1-11(13,18-19(16)17)8-4-2-7(3-5-8)6-9(12)10(14)15/h2-5,9H,6,12-13H2,1H3,(H,14,15)(H,16,17)/t9-,11?/m0/s1
InChIKeyNNFXDSPSTLPMHK-FTNKSUMCSA-N
MW288.32 g/mol
LogP-0.07
Rot. Bonds6

About (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid (PubChem CID 174575948) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid
PubChem CID174575948
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid
SMILESCC(N)(OS(=O)O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H16N2O5S/c1-11(13,18-19(16)17)8-4-2-7(3-5-8)6-9(12)10(14)15/h2-5,9H,6,12-13H2,1H3,(H,14,15)(H,16,17)/t9-,11?/m0/s1
InChIKeyNNFXDSPSTLPMHK-FTNKSUMCSA-N
XLogP-0.07
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]propanoic acid
CID 117115182
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
CID 70446707
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid (CID 174575948) is (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid is CC(N)(OS(=O)O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid?
The InChIKey is NNFXDSPSTLPMHK-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-11(13,18-19(16)17)8-4-2-7(3-5-8)6-9(12)10(14)15/h2-5,9H,6,12-13H2,1H3,(H,14,15)(H,16,17)/t9-,11?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid has a molecular weight of 288.32 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(1-amino-1-sulfinooxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 174575948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).