(2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid

C8H13NO6S — CID 54377398

IUPAC(2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-4(10)9-5(7(12)13)2-16-3-6(11)8(14)15/h5-6,11H,2-3H2,1H3,(H,9,10)(H,12,13)(H,14,15)/t5-,6?/m0/s1
InChIKeyUXMVLWZUIIBVDZ-ZBHICJROSA-N
MW251.26 g/mol
LogP-1.25
Rot. Bonds7

About (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid (PubChem CID 54377398) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid
PubChem CID54377398
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name(2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(O)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-4(10)9-5(7(12)13)2-16-3-6(11)8(14)15/h5-6,11H,2-3H2,1H3,(H,9,10)(H,12,13)(H,14,15)/t5-,6?/m0/s1
InChIKeyUXMVLWZUIIBVDZ-ZBHICJROSA-N
XLogP-1.25
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid (CID 54377398) is (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC(O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid?
The InChIKey is UXMVLWZUIIBVDZ-ZBHICJROSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-4(10)9-5(7(12)13)2-16-3-6(11)8(14)15/h5-6,11H,2-3H2,1H3,(H,9,10)(H,12,13)(H,14,15)/t5-,6?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid has a molecular weight of 251.26 g/mol, XLogP of -1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-carboxy-2-hydroxyethyl)sulfanylpropanoic acid is sourced from PubChem (CID 54377398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).