(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

C14H20N2O7S — CID 155167283

IUPAC(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CS)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C5H9NO3S/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(7)6-4(2-10)5(8)9/h1-2,4,6,11-12H,3,10H2,(H,13,14);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t6-;4-/m00/s1
InChIKeyZICVSUNIUZYNKT-FPAZSGHZSA-N
MW360.39 g/mol
LogP-0.44
Rot. Bonds6

About (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 155167283) has the molecular formula C14H20N2O7S and a molecular weight of 360.39 g/mol. Its IUPAC name is (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID155167283
Molecular FormulaC14H20N2O7S
Molecular Weight360.39 g/mol
Exact Mass360.10
IUPAC Name(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)N[C@@H](CS)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4.C5H9NO3S/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(7)6-4(2-10)5(8)9/h1-2,4,6,11-12H,3,10H2,(H,13,14);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t6-;4-/m00/s1
InChIKeyZICVSUNIUZYNKT-FPAZSGHZSA-N
XLogP-0.44
TPSA170.18 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 5-0.44
H-Bond Donors ≤ 57
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

(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid (CID 155167283) is (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid is CC(=O)N[C@@H](CS)C(=O)O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is ZICVSUNIUZYNKT-FPAZSGHZSA-N. The full InChI is InChI=1S/C9H11NO4.C5H9NO3S/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-3(7)6-4(2-10)5(8)9/h1-2,4,6,11-12H,3,10H2,(H,13,14);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t6-;4-/m00/s1.
What are the key properties of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid?
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 360.39 g/mol, XLogP of -0.44, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-sulfanylpropanoic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 155167283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).