(2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid

C10H13N3O5 — CID 107820339

IUPAC(2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-18-8(14)3-2-7(10(16)17)12-9(15)6-4-5-11-13-6/h4-5,7H,2-3H2,1H3,(H,11,13)(H,12,15)(H,16,17)/t7-/m0/s1
InChIKeyLGFHTWVRNLICSH-ZETCQYMHSA-N
MW255.23 g/mol
LogP-0.45
Rot. Bonds6

About (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid

(2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid (PubChem CID 107820339) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid
PubChem CID107820339
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name(2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-18-8(14)3-2-7(10(16)17)12-9(15)6-4-5-11-13-6/h4-5,7H,2-3H2,1H3,(H,11,13)(H,12,15)(H,16,17)/t7-/m0/s1
InChIKeyLGFHTWVRNLICSH-ZETCQYMHSA-N
XLogP-0.45
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid (CID 107820339) is (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid is COC(=O)CC[C@H](NC(=O)c1ccn[nH]1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid?
The InChIKey is LGFHTWVRNLICSH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-18-8(14)3-2-7(10(16)17)12-9(15)6-4-5-11-13-6/h4-5,7H,2-3H2,1H3,(H,11,13)(H,12,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid?
(2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid has a molecular weight of 255.23 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-(1H-pyrazole-5-carbonylamino)pentanoic acid is sourced from PubChem (CID 107820339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).