2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid

C9H12N2O4 — CID 115179254

IUPAC2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid
SMILESCc1ccc(N(C)C(=O)C(N)C(=O)O)o1
InChIInChI=1S/C9H12N2O4/c1-5-3-4-6(15-5)11(2)8(12)7(10)9(13)14/h3-4,7H,10H2,1-2H3,(H,13,14)
InChIKeyVPQNHHMFMRSKTB-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.04
Rot. Bonds3

About 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid

2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid (PubChem CID 115179254) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid
PubChem CID115179254
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid
SMILESCc1ccc(N(C)C(=O)C(N)C(=O)O)o1
InChIInChI=1S/C9H12N2O4/c1-5-3-4-6(15-5)11(2)8(12)7(10)9(13)14/h3-4,7H,10H2,1-2H3,(H,13,14)
InChIKeyVPQNHHMFMRSKTB-UHFFFAOYSA-N
XLogP-0.04
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(5-methylfuran-2-yl)carbamoyl chloride
CID 115194566
N-methyl-N-(5-methylfuran-2-yl)-2-oxopropanamide
CID 115175550
3-hydroxy-N-methyl-N-(5-methylfuran-2-yl)propanamide
CID 115138943
ethyl 2-[methyl-(5-methylfuran-2-yl)amino]-2-oxoacetate
CID 115141938
2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179238
N-methyl-4-(methylamino)-N-(5-methylfuran-2-yl)benzamide
CID 115161099
3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
CID 115122985
3-(aminomethyl)-N-methyl-N-(5-methylfuran-2-yl)oxetane-3-carboxamide
CID 115185619
2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179186
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetic acid
CID 43526412
(2S)-2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 61146960

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid (CID 115179254) is 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid is Cc1ccc(N(C)C(=O)C(N)C(=O)O)o1.
What is the InChIKey of 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid?
The InChIKey is VPQNHHMFMRSKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-3-4-6(15-5)11(2)8(12)7(10)9(13)14/h3-4,7H,10H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid?
2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl-(5-methylfuran-2-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115179254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).