(2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid

C7H8N2O5 — CID 15193162

IUPAC(2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
SMILESN[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O
InChIInChI=1S/C7H8N2O5/c8-2(7(13)14)1-9-3-4(10)6(12)5(3)11/h2,9-10H,1,8H2,(H,13,14)/t2-/m0/s1
InChIKeyFWFOJMMVKXIRSY-REOHCLBHSA-N
MW200.15 g/mol
LogP-2.19
Rot. Bonds4

About (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid

(2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid (PubChem CID 15193162) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
PubChem CID15193162
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name(2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid
SMILESN[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O
InChIInChI=1S/C7H8N2O5/c8-2(7(13)14)1-9-3-4(10)6(12)5(3)11/h2,9-10H,1,8H2,(H,13,14)/t2-/m0/s1
InChIKeyFWFOJMMVKXIRSY-REOHCLBHSA-N
XLogP-2.19
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid (CID 15193162) is (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid is N[C@@H](CNc1c(O)c(=O)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
The InChIKey is FWFOJMMVKXIRSY-REOHCLBHSA-N. The full InChI is InChI=1S/C7H8N2O5/c8-2(7(13)14)1-9-3-4(10)6(12)5(3)11/h2,9-10H,1,8H2,(H,13,14)/t2-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid?
(2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid has a molecular weight of 200.15 g/mol, XLogP of -2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]propanoic acid is sourced from PubChem (CID 15193162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).