2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid

C8H13NO5 — CID 87310434

IUPAC2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCNC(CC=O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-14-7(11)2-4-9-6(3-5-10)8(12)13/h5-6,9H,2-4H2,1H3,(H,12,13)
InChIKeyPCCATECOSCRGPM-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.82
Rot. Bonds7

About 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid

2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid (PubChem CID 87310434) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
PubChem CID87310434
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
SMILESCOC(=O)CCNC(CC=O)C(=O)O
InChIInChI=1S/C8H13NO5/c1-14-7(11)2-4-9-6(3-5-10)8(12)13/h5-6,9H,2-4H2,1H3,(H,12,13)
InChIKeyPCCATECOSCRGPM-UHFFFAOYSA-N
XLogP-0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
2-[(3-methoxy-3-oxopropyl)amino]hexanoic acid
CID 103240369
methyl 4-methyl-6-oxohexanoate
CID 24976623
4-oxo-2-(propan-2-ylamino)butanoic acid
CID 142578702
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
2-cyclopropyl-2-[(3-methoxy-3-oxopropyl)amino]acetic acid
CID 103240366
2-[(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 64667124
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
methyl 3-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]propanoate
CID 60672495
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
ethene;methyl 2-(methylamino)-4-oxobutanoate
CID 158257207

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid (CID 87310434) is 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid is COC(=O)CCNC(CC=O)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
The InChIKey is PCCATECOSCRGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-14-7(11)2-4-9-6(3-5-10)8(12)13/h5-6,9H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid?
2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 87310434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).