(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid

C9H14N2O5 — CID 63307007

IUPAC(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C9H14N2O5/c1-3-4-10-9(15)11-6(8(13)14)5-7(12)16-2/h3,6H,1,4-5H2,2H3,(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyYLHHYIDNITYTGD-LURJTMIESA-N
MW230.22 g/mol
LogP-0.51
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid (PubChem CID 63307007) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
PubChem CID63307007
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
SMILESC=CCNC(=O)N[C@@H](CC(=O)OC)C(=O)O
InChIInChI=1S/C9H14N2O5/c1-3-4-10-9(15)11-6(8(13)14)5-7(12)16-2/h3,6H,1,4-5H2,2H3,(H,13,14)(H2,10,11,15)/t6-/m0/s1
InChIKeyYLHHYIDNITYTGD-LURJTMIESA-N
XLogP-0.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2R)-4-methylsulfanyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 40640546
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2S)-4-methoxy-2-[(2-methylcyclopropyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 104860995
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494173
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307008
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid (CID 63307007) is (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid is C=CCNC(=O)N[C@@H](CC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid?
The InChIKey is YLHHYIDNITYTGD-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O5/c1-3-4-10-9(15)11-6(8(13)14)5-7(12)16-2/h3,6H,1,4-5H2,2H3,(H,13,14)(H2,10,11,15)/t6-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid has a molecular weight of 230.22 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63307007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).