(2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid

C9H13N3O5S — CID 11369387

IUPAC(2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@H](CSCC1NC(=O)NC1=O)C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-4(13)10-6(8(15)16)3-18-2-5-7(14)12-9(17)11-5/h5-6H,2-3H2,1H3,(H,10,13)(H,15,16)(H2,11,12,14,17)/t5?,6-/m1/s1
InChIKeyOCKLEMIKDNOHOG-PRJDIBJQSA-N
MW275.29 g/mol
LogP-1.48
Rot. Bonds6

About (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid

(2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid (PubChem CID 11369387) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid
PubChem CID11369387
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name(2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@H](CSCC1NC(=O)NC1=O)C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-4(13)10-6(8(15)16)3-18-2-5-7(14)12-9(17)11-5/h5-6H,2-3H2,1H3,(H,10,13)(H,15,16)(H2,11,12,14,17)/t5?,6-/m1/s1
InChIKeyOCKLEMIKDNOHOG-PRJDIBJQSA-N
XLogP-1.48
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid (CID 11369387) is (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid is CC(=O)N[C@H](CSCC1NC(=O)NC1=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is OCKLEMIKDNOHOG-PRJDIBJQSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-4(13)10-6(8(15)16)3-18-2-5-7(14)12-9(17)11-5/h5-6H,2-3H2,1H3,(H,10,13)(H,15,16)(H2,11,12,14,17)/t5?,6-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid?
(2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 275.29 g/mol, XLogP of -1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 11369387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).