(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid

C9H10N2O6 — CID 112732912

IUPAC(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)no1
InChIInChI=1S/C9H10N2O6/c1-4-2-5(11-17-4)8(14)10-6(9(15)16)3-7(12)13/h2,6H,3H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t6-/m0/s1
InChIKeyPASWOJGTBWDBRY-LURJTMIESA-N
MW242.19 g/mol
LogP-0.36
Rot. Bonds5

About (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid

(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid (PubChem CID 112732912) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid
PubChem CID112732912
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid
SMILESCc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)no1
InChIInChI=1S/C9H10N2O6/c1-4-2-5(11-17-4)8(14)10-6(9(15)16)3-7(12)13/h2,6H,3H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t6-/m0/s1
InChIKeyPASWOJGTBWDBRY-LURJTMIESA-N
XLogP-0.36
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid with MolForge

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Related Compounds

(2S)-4-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 107822436
(2S)-5-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 162739246
(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636
4,4,4-trifluoro-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 138057763
3-(4-hydroxyphenyl)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 43209778
2-[[(2S)-3-methoxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]acetic acid
CID 155374949
2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]non-8-enoic acid
CID 67296662
(2R)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 93054926
N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 144777996
N-(1-amino-3-methoxy-1-oxopropan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 143460357
N-[(2R)-1-aminopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 104872804
5-methyl-N-(3-oxobutan-2-yl)-1,2-oxazole-3-carboxamide
CID 66157356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid (CID 112732912) is (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid is Cc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)no1.
What is the InChIKey of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid?
The InChIKey is PASWOJGTBWDBRY-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N2O6/c1-4-2-5(11-17-4)8(14)10-6(9(15)16)3-7(12)13/h2,6H,3H2,1H3,(H,10,14)(H,12,13)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid?
(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid has a molecular weight of 242.19 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 112732912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).