(2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid

C8H9N3O5 — CID 110835000

IUPAC(2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cnoc1)C(=O)O
InChIInChI=1S/C8H9N3O5/c9-6(12)1-5(8(14)15)11-7(13)4-2-10-16-3-4/h2-3,5H,1H2,(H2,9,12)(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyPLJUUVKQHCDPOY-YFKPBYRVSA-N
MW227.18 g/mol
LogP-1.27
Rot. Bonds5

About (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid (PubChem CID 110835000) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid
PubChem CID110835000
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name(2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cnoc1)C(=O)O
InChIInChI=1S/C8H9N3O5/c9-6(12)1-5(8(14)15)11-7(13)4-2-10-16-3-4/h2-3,5H,1H2,(H2,9,12)(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyPLJUUVKQHCDPOY-YFKPBYRVSA-N
XLogP-1.27
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 43209858
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(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
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(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
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(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
CID 110834824
4-amino-4-oxo-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butanoic acid
CID 43638813
4-amino-4-oxo-2-(1,2,5-thiadiazole-3-carbonylamino)butanoic acid
CID 43522543
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
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(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid (CID 110835000) is (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)c1cnoc1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid?
The InChIKey is PLJUUVKQHCDPOY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9N3O5/c9-6(12)1-5(8(14)15)11-7(13)4-2-10-16-3-4/h2-3,5H,1H2,(H2,9,12)(H,11,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid has a molecular weight of 227.18 g/mol, XLogP of -1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(1,2-oxazole-4-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 110835000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).