(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

C14H17NO6S — CID 88752991

IUPAC(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)SCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H17NO6S/c1-8(16)22-5-4-13(19)15-10(14(20)21)6-9-2-3-11(17)12(18)7-9/h2-3,7,10,17-18H,4-6H2,1H3,(H,15,19)(H,20,21)/t10-/m0/s1
InChIKeyILESWGOHVYQDES-JTQLQIEISA-N
MW327.36 g/mol
LogP0.88
Rot. Bonds7

About (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 88752991) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID88752991
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(=O)SCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C14H17NO6S/c1-8(16)22-5-4-13(19)15-10(14(20)21)6-9-2-3-11(17)12(18)7-9/h2-3,7,10,17-18H,4-6H2,1H3,(H,15,19)(H,20,21)/t10-/m0/s1
InChIKeyILESWGOHVYQDES-JTQLQIEISA-N
XLogP0.88
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
aminoazanide;[5-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-5-oxopentyl]azanide;yttrium
CID 168967575
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 171116777
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
2-[3-(3,4-dihydroxyphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 21105779
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (CID 88752991) is (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is CC(=O)SCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is ILESWGOHVYQDES-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO6S/c1-8(16)22-5-4-13(19)15-10(14(20)21)6-9-2-3-11(17)12(18)7-9/h2-3,7,10,17-18H,4-6H2,1H3,(H,15,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 327.36 g/mol, XLogP of 0.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 88752991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).