2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate

C9H17NO3S — CID 159660761

IUPAC2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC[C@H](N)C(C)=O
InChIInChI=1S/C9H17NO3S/c1-3-9(12)13-4-5-14-6-8(10)7(2)11/h8H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKeyUOWIPAVPDNXSPG-QMMMGPOBSA-N
MW219.31 g/mol
LogP0.59
Rot. Bonds7

About 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate

2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate (PubChem CID 159660761) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate.

Molecular Properties

Compound Name2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
PubChem CID159660761
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
SMILESCCC(=O)OCCSC[C@H](N)C(C)=O
InChIInChI=1S/C9H17NO3S/c1-3-9(12)13-4-5-14-6-8(10)7(2)11/h8H,3-6,10H2,1-2H3/t8-/m0/s1
InChIKeyUOWIPAVPDNXSPG-QMMMGPOBSA-N
XLogP0.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate?
The IUPAC name of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate (CID 159660761) is 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate.
What is the SMILES notation for 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate?
The canonical SMILES for 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate is CCC(=O)OCCSC[C@H](N)C(C)=O.
What is the InChIKey of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate?
The InChIKey is UOWIPAVPDNXSPG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-9(12)13-4-5-14-6-8(10)7(2)11/h8H,3-6,10H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate?
2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate has a molecular weight of 219.31 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate is sourced from PubChem (CID 159660761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).