4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C10H15NO5 — CID 78928382

IUPAC4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@H](C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H15NO5/c1-5(6(2)9(13)14)8(12)11-7(3)10(15)16-4/h7H,1-4H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyHFSUSOZKZISSMR-ZETCQYMHSA-N
MW229.23 g/mol
LogP0.09
Rot. Bonds4

About 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 78928382) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID78928382
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@H](C)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H15NO5/c1-5(6(2)9(13)14)8(12)11-7(3)10(15)16-4/h7H,1-4H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyHFSUSOZKZISSMR-ZETCQYMHSA-N
XLogP0.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 76993196
methyl (2R)-2-acetamidopropanoate
CID 6951031
4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104827527
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107214916
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid
CID 175112819
(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167347
(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
CID 102077472
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 78928382) is 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COC(=O)[C@H](C)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is HFSUSOZKZISSMR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO5/c1-5(6(2)9(13)14)8(12)11-7(3)10(15)16-4/h7H,1-4H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 78928382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).