(2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid

C12H16N2O7S — CID 168763802

IUPAC(2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(OS(=O)O)c(O)c1)C(=O)O
InChIInChI=1S/C12H16N2O7S/c1-6(12(17)18)14-11(16)8(13)4-7-2-3-10(9(15)5-7)21-22(19)20/h2-3,5-6,8,15H,4,13H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t6-,8-/m0/s1
InChIKeyHSAUDSKWDSTJJD-XPUUQOCRSA-N
MW332.33 g/mol
LogP-0.63
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 168763802) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid
PubChem CID168763802
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(OS(=O)O)c(O)c1)C(=O)O
InChIInChI=1S/C12H16N2O7S/c1-6(12(17)18)14-11(16)8(13)4-7-2-3-10(9(15)5-7)21-22(19)20/h2-3,5-6,8,15H,4,13H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t6-,8-/m0/s1
InChIKeyHSAUDSKWDSTJJD-XPUUQOCRSA-N
XLogP-0.63
TPSA159.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 61467841
(2S)-2-[[(2S)-2-amino-3-[4-(2-aminoacetyl)oxyphenyl]propanoyl]amino]propanoic acid
CID 90775747
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
(2S)-2-[[(2S)-2-amino-3-(4-ethoxy-3-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 165116883
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid (CID 168763802) is (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccc(OS(=O)O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid?
The InChIKey is HSAUDSKWDSTJJD-XPUUQOCRSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-6(12(17)18)14-11(16)8(13)4-7-2-3-10(9(15)5-7)21-22(19)20/h2-3,5-6,8,15H,4,13H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t6-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 332.33 g/mol, XLogP of -0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(3-hydroxy-4-sulfinooxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 168763802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).