(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid

C16H21NO5S — CID 54019285

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)O)C(C)c1ccc(O)cc1
InChIInChI=1S/C16H21NO5S/c1-9(12-4-6-13(19)7-5-12)14(8-23-11(3)18)15(20)17-10(2)16(21)22/h4-7,9-10,14,19H,8H2,1-3H3,(H,17,20)(H,21,22)/t9?,10-,14?/m0/s1
InChIKeyKXUJVAUPOCQULH-XIRUVYRFSA-N
MW339.41 g/mol
LogP1.98
Rot. Bonds7

About (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid

(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid (PubChem CID 54019285) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid
PubChem CID54019285
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid
SMILESCC(=O)SCC(C(=O)N[C@@H](C)C(=O)O)C(C)c1ccc(O)cc1
InChIInChI=1S/C16H21NO5S/c1-9(12-4-6-13(19)7-5-12)14(8-23-11(3)18)15(20)17-10(2)16(21)22/h4-7,9-10,14,19H,8H2,1-3H3,(H,17,20)(H,21,22)/t9?,10-,14?/m0/s1
InChIKeyKXUJVAUPOCQULH-XIRUVYRFSA-N
XLogP1.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid (CID 54019285) is (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid is CC(=O)SCC(C(=O)N[C@@H](C)C(=O)O)C(C)c1ccc(O)cc1.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid?
The InChIKey is KXUJVAUPOCQULH-XIRUVYRFSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-9(12-4-6-13(19)7-5-12)14(8-23-11(3)18)15(20)17-10(2)16(21)22/h4-7,9-10,14,19H,8H2,1-3H3,(H,17,20)(H,21,22)/t9?,10-,14?/m0/s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 54019285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).