2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid

C12H16N2O5S — CID 21123809

IUPAC2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid
SMILESNC(Cc1ccc(O)c(O)c1C(=O)[C@H](N)CS)C(=O)O
InChIInChI=1S/C12H16N2O5S/c13-6(12(18)19)3-5-1-2-8(15)11(17)9(5)10(16)7(14)4-20/h1-2,6-7,15,17,20H,3-4,13-14H2,(H,18,19)/t6?,7-/m1/s1
InChIKeyJPVRATUSNHWYRR-COBSHVIPSA-N
MW300.34 g/mol
LogP-0.51
Rot. Bonds6

About 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid

2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid (PubChem CID 21123809) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid
PubChem CID21123809
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid
SMILESNC(Cc1ccc(O)c(O)c1C(=O)[C@H](N)CS)C(=O)O
InChIInChI=1S/C12H16N2O5S/c13-6(12(18)19)3-5-1-2-8(15)11(17)9(5)10(16)7(14)4-20/h1-2,6-7,15,17,20H,3-4,13-14H2,(H,18,19)/t6?,7-/m1/s1
InChIKeyJPVRATUSNHWYRR-COBSHVIPSA-N
XLogP-0.51
TPSA146.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 174776848
bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid
CID 146277960
CID 87623250
CID 87623250
2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
CID 117441558
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
CID 117364576
(2S)-2-amino-3-(3-chloro-2-formyl-4-hydroxyphenyl)propanoic acid
CID 135203756
2-amino-3-(2-ethyl-3-fluoro-4-hydroxyphenyl)propanoic acid
CID 155926335
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid (CID 21123809) is 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid is NC(Cc1ccc(O)c(O)c1C(=O)[C@H](N)CS)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid?
The InChIKey is JPVRATUSNHWYRR-COBSHVIPSA-N. The full InChI is InChI=1S/C12H16N2O5S/c13-6(12(18)19)3-5-1-2-8(15)11(17)9(5)10(16)7(14)4-20/h1-2,6-7,15,17,20H,3-4,13-14H2,(H,18,19)/t6?,7-/m1/s1.
What are the key properties of 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid?
2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of -0.51, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[(2S)-2-amino-3-sulfanylpropanoyl]-3,4-dihydroxyphenyl]propanoic acid is sourced from PubChem (CID 21123809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).