(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid

C10H14N2O3S2 — CID 174727154

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid
SMILESNC(=S)S.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.CH3NS2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2-1(3)4/h1-4,8,11H,5,10H2,(H,12,13);(H3,2,3,4)/t8-;/m0./s1
InChIKeySMVOGZOSUFRWFP-QRPNPIFTSA-N
MW274.37 g/mol
LogP0.51
Rot. Bonds3

About (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid (PubChem CID 174727154) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid
PubChem CID174727154
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid
SMILESNC(=S)S.N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C9H11NO3.CH3NS2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2-1(3)4/h1-4,8,11H,5,10H2,(H,12,13);(H3,2,3,4)/t8-;/m0./s1
InChIKeySMVOGZOSUFRWFP-QRPNPIFTSA-N
XLogP0.51
TPSA109.57 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
bis(2-amino-3-(4-hydroxyphenyl)propanamide);2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 67902185
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
bis(2-amino-3-(4-hydroxyphenyl)propanoic acid);2-amino-3-sulfanylpropanoic acid
CID 146277960

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid (CID 174727154) is (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid is NC(=S)S.N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid?
The InChIKey is SMVOGZOSUFRWFP-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO3.CH3NS2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;2-1(3)4/h1-4,8,11H,5,10H2,(H,12,13);(H3,2,3,4)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid?
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid has a molecular weight of 274.37 g/mol, XLogP of 0.51, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;carbamodithioic acid is sourced from PubChem (CID 174727154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).