1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid

C9H14N2O8S — CID 20769739

IUPAC1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid
SMILESCC(=O)NCC(O)C(=O)NC1(C(=O)O)CC1S(=O)(=O)O
InChIInChI=1S/C9H14N2O8S/c1-4(12)10-3-5(13)7(14)11-9(8(15)16)2-6(9)20(17,18)19/h5-6,13H,2-3H2,1H3,(H,10,12)(H,11,14)(H,15,16)(H,17,18,19)
InChIKeyXDPVENZZXBZZEU-UHFFFAOYSA-N
MW310.28 g/mol
LogP-2.92
Rot. Bonds6

About 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid

1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid (PubChem CID 20769739) has the molecular formula C9H14N2O8S and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid
PubChem CID20769739
Molecular FormulaC9H14N2O8S
Molecular Weight310.28 g/mol
Exact Mass310.05
IUPAC Name1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid
SMILESCC(=O)NCC(O)C(=O)NC1(C(=O)O)CC1S(=O)(=O)O
InChIInChI=1S/C9H14N2O8S/c1-4(12)10-3-5(13)7(14)11-9(8(15)16)2-6(9)20(17,18)19/h5-6,13H,2-3H2,1H3,(H,10,12)(H,11,14)(H,15,16)(H,17,18,19)
InChIKeyXDPVENZZXBZZEU-UHFFFAOYSA-N
XLogP-2.92
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 5-2.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid (CID 20769739) is 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid is CC(=O)NCC(O)C(=O)NC1(C(=O)O)CC1S(=O)(=O)O.
What is the InChIKey of 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid?
The InChIKey is XDPVENZZXBZZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O8S/c1-4(12)10-3-5(13)7(14)11-9(8(15)16)2-6(9)20(17,18)19/h5-6,13H,2-3H2,1H3,(H,10,12)(H,11,14)(H,15,16)(H,17,18,19).
What are the key properties of 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid?
1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid has a molecular weight of 310.28 g/mol, XLogP of -2.92, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-acetamido-2-hydroxypropanoyl)amino]-2-sulfocyclopropane-1-carboxylic acid is sourced from PubChem (CID 20769739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).