[(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

C10H13NO4 — CID 2584735

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(N)=O)c(C)o1
InChIInChI=1S/C10H13NO4/c1-5-4-8(6(2)14-5)10(13)15-7(3)9(11)12/h4,7H,1-3H3,(H2,11,12)/t7-/m0/s1
InChIKeyYWYRHKQKLRVENQ-ZETCQYMHSA-N
MW211.22 g/mol
LogP0.93
Rot. Bonds3

About [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2584735) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2584735
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(N)=O)c(C)o1
InChIInChI=1S/C10H13NO4/c1-5-4-8(6(2)14-5)10(13)15-7(3)9(11)12/h4,7H,1-3H3,(H2,11,12)/t7-/m0/s1
InChIKeyYWYRHKQKLRVENQ-ZETCQYMHSA-N
XLogP0.93
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860974
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419213
3-methylbutyl 2,5-dimethylfuran-3-carboxylate
CID 78832539
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844475
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861185
[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568080
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844460
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861064
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2584593
ethyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 61343316

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (CID 2584735) is [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(N)=O)c(C)o1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is YWYRHKQKLRVENQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-4-8(6(2)14-5)10(13)15-7(3)9(11)12/h4,7H,1-3H3,(H2,11,12)/t7-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2584735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).