(2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid

C7H11NO3S — CID 59877572

IUPAC(2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid
SMILESC=CCOC(=O)N[C@H](C)C(=O)S
InChIInChI=1S/C7H11NO3S/c1-3-4-11-7(10)8-5(2)6(9)12/h3,5H,1,4H2,2H3,(H,8,10)(H,9,12)/t5-/m1/s1
InChIKeyREWPYPAGUGDATD-RXMQYKEDSA-N
MW189.24 g/mol
LogP0.74
Rot. Bonds4

About (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid

(2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid (PubChem CID 59877572) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid.

Molecular Properties

Compound Name(2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid
PubChem CID59877572
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid
SMILESC=CCOC(=O)N[C@H](C)C(=O)S
InChIInChI=1S/C7H11NO3S/c1-3-4-11-7(10)8-5(2)6(9)12/h3,5H,1,4H2,2H3,(H,8,10)(H,9,12)/t5-/m1/s1
InChIKeyREWPYPAGUGDATD-RXMQYKEDSA-N
XLogP0.74
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid?
The IUPAC name of (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid (CID 59877572) is (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid.
What is the SMILES notation for (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid?
The canonical SMILES for (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid is C=CCOC(=O)N[C@H](C)C(=O)S.
What is the InChIKey of (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid?
The InChIKey is REWPYPAGUGDATD-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-3-4-11-7(10)8-5(2)6(9)12/h3,5H,1,4H2,2H3,(H,8,10)(H,9,12)/t5-/m1/s1.
What are the key properties of (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid?
(2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid has a molecular weight of 189.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(prop-2-enoxycarbonylamino)propanethioic S-acid is sourced from PubChem (CID 59877572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).