(2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate

C8H13N2O5S- — CID 145459126

IUPAC(2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate
SMILESCC(=O)N[C@H](CSCC(O)C(N)=O)C(=O)[O-]
InChIInChI=1S/C8H14N2O5S/c1-4(11)10-5(8(14)15)2-16-3-6(12)7(9)13/h5-6,12H,2-3H2,1H3,(H2,9,13)(H,10,11)(H,14,15)/p-1/t5-,6?/m1/s1
InChIKeyGFVUOIIZUCFXSF-LWOQYNTDSA-M
MW249.27 g/mol
LogP-3.18
Rot. Bonds7

About (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate

(2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate (PubChem CID 145459126) has the molecular formula C8H13N2O5S- and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate
PubChem CID145459126
Molecular FormulaC8H13N2O5S-
Molecular Weight249.27 g/mol
Exact Mass249.06
IUPAC Name(2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate
SMILESCC(=O)N[C@H](CSCC(O)C(N)=O)C(=O)[O-]
InChIInChI=1S/C8H14N2O5S/c1-4(11)10-5(8(14)15)2-16-3-6(12)7(9)13/h5-6,12H,2-3H2,1H3,(H2,9,13)(H,10,11)(H,14,15)/p-1/t5-,6?/m1/s1
InChIKeyGFVUOIIZUCFXSF-LWOQYNTDSA-M
XLogP-3.18
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-3.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate?
The IUPAC name of (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate (CID 145459126) is (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate.
What is the SMILES notation for (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate?
The canonical SMILES for (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate is CC(=O)N[C@H](CSCC(O)C(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate?
The InChIKey is GFVUOIIZUCFXSF-LWOQYNTDSA-M. The full InChI is InChI=1S/C8H14N2O5S/c1-4(11)10-5(8(14)15)2-16-3-6(12)7(9)13/h5-6,12H,2-3H2,1H3,(H2,9,13)(H,10,11)(H,14,15)/p-1/t5-,6?/m1/s1.
What are the key properties of (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate?
(2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate has a molecular weight of 249.27 g/mol, XLogP of -3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(3-amino-2-hydroxy-3-oxopropyl)sulfanylpropanoate is sourced from PubChem (CID 145459126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).